N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine

C21H36N4O3 — CID 156707891

IUPACN',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine
SMILESCCC(C)CCN(C)CC1Cc2c(ccc([N+](=O)[O-])c2NCCCN(C)C)O1
InChIInChI=1S/C21H36N4O3/c1-6-16(2)10-13-24(5)15-17-14-18-20(28-17)9-8-19(25(26)27)21(18)22-11-7-12-23(3)4/h8-9,16-17,22H,6-7,10-15H2,1-5H3
InChIKeyFZOFRLSGRXQZLC-UHFFFAOYSA-N
MW392.54 g/mol
LogP3.63
Rot. Bonds12

About N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine

N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine (PubChem CID 156707891) has the molecular formula C21H36N4O3 and a molecular weight of 392.54 g/mol. Its IUPAC name is N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine
PubChem CID156707891
Molecular FormulaC21H36N4O3
Molecular Weight392.54 g/mol
Exact Mass392.28
IUPAC NameN',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine
SMILESCCC(C)CCN(C)CC1Cc2c(ccc([N+](=O)[O-])c2NCCCN(C)C)O1
InChIInChI=1S/C21H36N4O3/c1-6-16(2)10-13-24(5)15-17-14-18-20(28-17)9-8-19(25(26)27)21(18)22-11-7-12-23(3)4/h8-9,16-17,22H,6-7,10-15H2,1-5H3
InChIKeyFZOFRLSGRXQZLC-UHFFFAOYSA-N
XLogP3.63
TPSA70.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-fluoro-2-(2-methylbutyl)-6-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 162023165
2-ethyl-4-methyl-5-nitro-2,3-dihydro-1-benzofuran
CID 59127239
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
N-(2,4-dinitrophenyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 21209129
N-(3-methoxy-4-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 63671596
N-[3-(dimethylamino)propyl]-5-hydroxy-2-nitrobenzamide
CID 102740857
N,N,N'-trimethyl-N'-[[3-nitro-2-(propylamino)phenyl]methyl]ethane-1,2-diamine
CID 107351328
N-[2-(difluoromethyl)-4-nitrophenyl]-N',N'-dimethylpropane-1,3-diamine
CID 55230418
6-[3-(dimethylamino)propylamino]-2-morpholin-4-yl-3-nitrobenzonitrile
CID 2804791
N-(6-methoxy-3-nitro-2-pyridinyl)-N',N'-dimethylpropane-1,3-diamine;hydrochloride
CID 70453186
N-(3-ethoxy-4-nitrophenyl)-N',N'-dimethylbutane-1,4-diamine
CID 63671822
2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine (CID 156707891) is N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine is CCC(C)CCN(C)CC1Cc2c(ccc([N+](=O)[O-])c2NCCCN(C)C)O1.
What is the InChIKey of N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine?
The InChIKey is FZOFRLSGRXQZLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O3/c1-6-16(2)10-13-24(5)15-17-14-18-20(28-17)9-8-19(25(26)27)21(18)22-11-7-12-23(3)4/h8-9,16-17,22H,6-7,10-15H2,1-5H3.
What are the key properties of N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine?
N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine has a molecular weight of 392.54 g/mol, XLogP of 3.63, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[2-[[methyl(3-methylpentyl)amino]methyl]-5-nitro-2,3-dihydro-1-benzofuran-4-yl]propane-1,3-diamine is sourced from PubChem (CID 156707891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).