4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol

C78H93F7N14O11 — CID 159113032

IUPAC4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol
SMILESCCCCOc1ccc(N)c(N)c1.CCCCOc1ccc([N+](=O)[O-])c(N)c1.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCC(F)(F)F)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.Nc1cc(F)ccc1[N+](=O)[O-].OCCCC(F)(F)F
InChIInChI=1S/C29H30F3N5O2.C19H21N3O2.C10H14N2O3.C10H16N2O.C6H5FN2O2.C4H7F3O/c1-37(2)14-4-16-39-22-10-12-24-26(18-22)36-28(34-24)20-7-5-19(6-8-20)27-33-23-11-9-21(17-25(23)35-27)38-15-3-13-29(30,31)32;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-2-3-6-15-8-4-5-10(12(13)14)9(11)7-8;1-2-3-6-13-8-4-5-9(11)10(12)7-8;7-4-1-2-6(9(10)11)5(8)3-4;5-4(6,7)2-1-3-8/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,33,35)(H,34,36);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);4-5,7H,2-3,6,11H2,1H3;4-5,7H,2-3,6,11-12H2,1H3;1-3H,8H2;8H,1-3H2
InChIKeyKESUSVUDVACPNP-UHFFFAOYSA-N
MW1535.67 g/mol
LogP17.22
Rot. Bonds30

About 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol

4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol (PubChem CID 159113032) has the molecular formula C78H93F7N14O11 and a molecular weight of 1535.67 g/mol. Its IUPAC name is 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol.

Molecular Properties

Compound Name4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol
PubChem CID159113032
Molecular FormulaC78H93F7N14O11
Molecular Weight1535.67 g/mol
Exact Mass1534.70
IUPAC Name4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol
SMILESCCCCOc1ccc(N)c(N)c1.CCCCOc1ccc([N+](=O)[O-])c(N)c1.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCC(F)(F)F)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.Nc1cc(F)ccc1[N+](=O)[O-].OCCCC(F)(F)F
InChIInChI=1S/C29H30F3N5O2.C19H21N3O2.C10H14N2O3.C10H16N2O.C6H5FN2O2.C4H7F3O/c1-37(2)14-4-16-39-22-10-12-24-26(18-22)36-28(34-24)20-7-5-19(6-8-20)27-33-23-11-9-21(17-25(23)35-27)38-15-3-13-29(30,31)32;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-2-3-6-15-8-4-5-10(12(13)14)9(11)7-8;1-2-3-6-13-8-4-5-9(11)10(12)7-8;7-4-1-2-6(9(10)11)5(8)3-4;5-4(6,7)2-1-3-8/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,33,35)(H,34,36);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);4-5,7H,2-3,6,11H2,1H3;4-5,7H,2-3,6,11-12H2,1H3;1-3H,8H2;8H,1-3H2
InChIKeyKESUSVUDVACPNP-UHFFFAOYSA-N
XLogP17.22
TPSA366.33 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds30
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001535.67
LogP ≤ 517.22
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol with MolForge

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Related Compounds

6-[2-(4-Fluorophenyl)-3-(3-methoxypropyl)benzimidazol-5-yl]oxyhexanoic acid;6-[3-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzimidazol-5-yl]oxyhexanoic acid
CID 157163387
azane;methane;4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 157537775
azane;4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 157784615
azane;4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;1-phenylpropane-1,2-dione;hydrate
CID 160194345
azane;4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-4-[[2-(5-methyl-4-phenyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-2-nitroaniline;3,3,3-trifluoro-1-phenylpropane-1,2-dione;hydrate
CID 160284816
4-[[(6S)-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazin-6-yl]oxymethyl]benzoic acid;(6S)-2-nitro-6-[[4-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]phenyl]methoxy]-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine;4-(trifluoromethoxy)benzene-1,2-diamine
CID 161034053
4-[[7-fluoro-2-(trifluoromethyl)-3H-benzimidazol-5-yl]oxy]benzaldehyde;2,2,2-trifluoro-N-[3-fluoro-5-(4-formylphenoxy)-2-nitrophenyl]acetamide
CID 161707165
methane;4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-4-[[2-(5-methyl-4-phenyl-1H-imidazol-2-yl)-4-pyridinyl]oxy]-2-nitroaniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione
CID 161739755
4-[4-(methylamino)-3-nitrophenoxy]pyridine-2-carbaldehyde;N-methyl-2-nitro-4-[[2-[4-phenyl-5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]aniline;bis(1,1,1-trifluoroethane);3,3,3-trifluoro-1-phenylpropane-1,2-dione
CID 169428358
5-fluoro-2-nitroaniline;4-methoxybenzaldehyde;2-nitro-5-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxyaniline;1,2,2,6,6-pentamethylpiperidin-4-ol;4-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxybenzene-1,2-diamine;6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-2-[4-[6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-1H-benzimidazol-2-yl]phenyl]-1H-benzimidazole
CID 157194292
3-[[5-chloro-2-[4-[6-chloro-5-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]phenyl]-3H-indol-6-yl]oxy]-N,N-dimethylpropan-1-amine;4-chloro-5-[3-(dimethylamino)propoxy]benzene-1,2-diamine;5-chloro-4-[3-(dimethylamino)propoxy]-2-nitroaniline;5-chloro-4-fluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;methane;terephthalaldehyde
CID 157214713
disodium;4,5-difluoro-2-nitroaniline;3-(dimethylamino)propan-1-ol;4-[3-(dimethylamino)propoxy]-5-fluorobenzene-1,2-diamine;bis(3-[[2-[4-[5-[3-(dimethylamino)propoxy]-6-fluoro-1H-benzimidazol-2-yl]phenyl]-6-fluoro-1H-benzimidazol-5-yl]oxy]-N,N-dimethylpropan-1-amine);5-[3-(dimethylamino)propoxy]-4-fluoro-2-nitroaniline;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;sulfur trioxide;terephthalaldehyde
CID 157444025

Frequently Asked Questions

What is the IUPAC name of 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol?
The IUPAC name of 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol (CID 159113032) is 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol.
What is the SMILES notation for 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol?
The canonical SMILES for 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol is CCCCOc1ccc(N)c(N)c1.CCCCOc1ccc([N+](=O)[O-])c(N)c1.CN(C)CCCOc1ccc2nc(-c3ccc(-c4nc5ccc(OCCCC(F)(F)F)cc5[nH]4)cc3)[nH]c2c1.CN(C)CCCOc1ccc2nc(-c3ccc(C=O)cc3)[nH]c2c1.Nc1cc(F)ccc1[N+](=O)[O-].OCCCC(F)(F)F.
What is the InChIKey of 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol?
The InChIKey is KESUSVUDVACPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N5O2.C19H21N3O2.C10H14N2O3.C10H16N2O.C6H5FN2O2.C4H7F3O/c1-37(2)14-4-16-39-22-10-12-24-26(18-22)36-28(34-24)20-7-5-19(6-8-20)27-33-23-11-9-21(17-25(23)35-27)38-15-3-13-29(30,31)32;1-22(2)10-3-11-24-16-8-9-17-18(12-16)21-19(20-17)15-6-4-14(13-23)5-7-15;1-2-3-6-15-8-4-5-10(12(13)14)9(11)7-8;1-2-3-6-13-8-4-5-9(11)10(12)7-8;7-4-1-2-6(9(10)11)5(8)3-4;5-4(6,7)2-1-3-8/h5-12,17-18H,3-4,13-16H2,1-2H3,(H,33,35)(H,34,36);4-9,12-13H,3,10-11H2,1-2H3,(H,20,21);4-5,7H,2-3,6,11H2,1H3;4-5,7H,2-3,6,11-12H2,1H3;1-3H,8H2;8H,1-3H2.
What are the key properties of 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol?
4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol has a molecular weight of 1535.67 g/mol, XLogP of 17.22, 30 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxybenzene-1,2-diamine;5-butoxy-2-nitroaniline;4-[6-[3-(dimethylamino)propoxy]-1H-benzimidazol-2-yl]benzaldehyde;N,N-dimethyl-3-[[2-[4-[6-(4,4,4-trifluorobutoxy)-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxy]propan-1-amine;5-fluoro-2-nitroaniline;4,4,4-trifluorobutan-1-ol is sourced from PubChem (CID 159113032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).