1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride

C50H76Cl4FN11O6 — CID 157294589

IUPAC1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride
SMILESCC(C)(CN)CN.Cc1cc(N)ccc1NCC(C)(C)CNc1ccc(N)cc1C.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1NCC(C)(C)CNc1ccc([N+](=O)[O-])cc1C.Cl.Cl.Cl.Cl
InChIInChI=1S/C19H24N4O4.C19H28N4.C7H6FNO2.C5H14N2.4ClH/c1-13-9-15(22(24)25)5-7-17(13)20-11-19(3,4)12-21-18-8-6-16(23(26)27)10-14(18)2;1-13-9-15(20)5-7-17(13)22-11-19(3,4)12-23-18-8-6-16(21)10-14(18)2;1-5-4-6(9(10)11)2-3-7(5)8;1-5(2,3-6)4-7;;;;/h5-10,20-21H,11-12H2,1-4H3;5-10,22-23H,11-12,20-21H2,1-4H3;2-4H,1H3;3-4,6-7H2,1-2H3;4*1H
InChIKeyGEAVGAFCRFYCPQ-UHFFFAOYSA-N
MW1088.04 g/mol
LogP12.35
Rot. Bonds17

About 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride

1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride (PubChem CID 157294589) has the molecular formula C50H76Cl4FN11O6 and a molecular weight of 1088.04 g/mol. Its IUPAC name is 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride.

Molecular Properties

Compound Name1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride
PubChem CID157294589
Molecular FormulaC50H76Cl4FN11O6
Molecular Weight1088.04 g/mol
Exact Mass1085.47
IUPAC Name1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride
SMILESCC(C)(CN)CN.Cc1cc(N)ccc1NCC(C)(C)CNc1ccc(N)cc1C.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1NCC(C)(C)CNc1ccc([N+](=O)[O-])cc1C.Cl.Cl.Cl.Cl
InChIInChI=1S/C19H24N4O4.C19H28N4.C7H6FNO2.C5H14N2.4ClH/c1-13-9-15(22(24)25)5-7-17(13)20-11-19(3,4)12-21-18-8-6-16(23(26)27)10-14(18)2;1-13-9-15(20)5-7-17(13)22-11-19(3,4)12-23-18-8-6-16(21)10-14(18)2;1-5-4-6(9(10)11)2-3-7(5)8;1-5(2,3-6)4-7;;;;/h5-10,20-21H,11-12H2,1-4H3;5-10,22-23H,11-12,20-21H2,1-4H3;2-4H,1H3;3-4,6-7H2,1-2H3;4*1H
InChIKeyGEAVGAFCRFYCPQ-UHFFFAOYSA-N
XLogP12.35
TPSA281.62 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001088.04
LogP ≤ 512.35
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;tetrahydrochloride
CID 69433542
3-(4-amino-2-methylanilino)-2,2-dimethylpropan-1-ol
CID 23104306
N-(2,2-dimethylpropyl)-2-fluoro-4-nitroaniline
CID 61167832
2-ethyl-2-[(2-methyl-4-nitroanilino)methyl]butan-1-ol
CID 81412445
1,1,1-trifluoro-3-(2-methyl-4-nitroanilino)propan-2-ol
CID 103720904
N-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
3-amino-N-(2-methyl-4-nitrophenyl)propanamide
CID 43424697
1-fluoro-2-methyl-4-nitrobenzene;3-methyl-4-(1-methylbenzimidazol-5-yl)oxyaniline;1-methyl-5-(2-methyl-4-nitrophenoxy)benzimidazole
CID 159588611
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
methyl 4-fluoro-3-[(2-methyl-4-nitroanilino)methyl]benzoate
CID 133449540
1-(4-chloro-3-fluorophenyl)-2-(2-methyl-4-nitroanilino)ethanol
CID 133430931

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride?
The IUPAC name of 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride (CID 157294589) is 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride.
What is the SMILES notation for 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride?
The canonical SMILES for 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride is CC(C)(CN)CN.Cc1cc(N)ccc1NCC(C)(C)CNc1ccc(N)cc1C.Cc1cc([N+](=O)[O-])ccc1F.Cc1cc([N+](=O)[O-])ccc1NCC(C)(C)CNc1ccc([N+](=O)[O-])cc1C.Cl.Cl.Cl.Cl.
What is the InChIKey of 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride?
The InChIKey is GEAVGAFCRFYCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4.C19H28N4.C7H6FNO2.C5H14N2.4ClH/c1-13-9-15(22(24)25)5-7-17(13)20-11-19(3,4)12-21-18-8-6-16(23(26)27)10-14(18)2;1-13-9-15(20)5-7-17(13)22-11-19(3,4)12-23-18-8-6-16(21)10-14(18)2;1-5-4-6(9(10)11)2-3-7(5)8;1-5(2,3-6)4-7;;;;/h5-10,20-21H,11-12H2,1-4H3;5-10,22-23H,11-12,20-21H2,1-4H3;2-4H,1H3;3-4,6-7H2,1-2H3;4*1H.
What are the key properties of 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride?
1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride has a molecular weight of 1088.04 g/mol, XLogP of 12.35, 17 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(4-amino-2-methylanilino)-2,2-dimethylpropyl]-2-methylbenzene-1,4-diamine;2,2-dimethyl-N,N'-bis(2-methyl-4-nitrophenyl)propane-1,3-diamine;2,2-dimethylpropane-1,3-diamine;1-fluoro-2-methyl-4-nitrobenzene;tetrahydrochloride is sourced from PubChem (CID 157294589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).