1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine

C16H27N3O2 — CID 80790980

IUPAC1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
SMILESCCNc1cccc(NC(C)(C)CC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H27N3O2/c1-7-17-12-9-8-10-13(14(12)19(20)21)18-16(5,6)11-15(2,3)4/h8-10,17-18H,7,11H2,1-6H3
InChIKeyAMUSGIGFQMBOQU-UHFFFAOYSA-N
MW293.41 g/mol
LogP4.65
Rot. Bonds6

About 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine

1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine (PubChem CID 80790980) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
PubChem CID80790980
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine
SMILESCCNc1cccc(NC(C)(C)CC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C16H27N3O2/c1-7-17-12-9-8-10-13(14(12)19(20)21)18-16(5,6)11-15(2,3)4/h8-10,17-18H,7,11H2,1-6H3
InChIKeyAMUSGIGFQMBOQU-UHFFFAOYSA-N
XLogP4.65
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine 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-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-[[3-(ethylamino)-2-nitroanilino]methyl]pentan-3-ol
CID 80842998
1-N-ethyl-2-nitro-3-N-(2,2,2-trifluoroethyl)benzene-1,3-diamine
CID 80777995
3-bromo-N-ethyl-2-nitroaniline
CID 119085708
3-N-[3-(dimethylamino)propyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80778166
3-N-(2-methylbutan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80768379
3-N-[3-(dimethylamino)-2,2-dimethylpropyl]-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80771221
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
3-N-(3-ethylpentan-3-yl)-2-nitro-1-N-propylbenzene-1,3-diamine
CID 80827036
3-ethenyl-N-ethyl-2-nitroaniline
CID 147627108
1-N,3-N,3-N-triethyl-2-nitrobenzene-1,3-diamine
CID 80766771
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463

Frequently Asked Questions

What is the IUPAC name of 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine?
The IUPAC name of 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine (CID 80790980) is 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine?
The canonical SMILES for 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine is CCNc1cccc(NC(C)(C)CC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine?
The InChIKey is AMUSGIGFQMBOQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-7-17-12-9-8-10-13(14(12)19(20)21)18-16(5,6)11-15(2,3)4/h8-10,17-18H,7,11H2,1-6H3.
What are the key properties of 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine?
1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine has a molecular weight of 293.41 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-ethyl-2-nitro-3-N-(2,4,4-trimethylpentan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 80790980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).