2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine

C15H25N3O2 — CID 43207961

IUPAC2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
SMILESCC(C)CC(CNCc1ccc([N+](=O)[O-])cc1)N(C)C
InChIInChI=1S/C15H25N3O2/c1-12(2)9-15(17(3)4)11-16-10-13-5-7-14(8-6-13)18(19)20/h5-8,12,15-16H,9-11H2,1-4H3
InChIKeyQWSFCHKJDMKCKS-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.66
Rot. Bonds8

About 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine

2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine (PubChem CID 43207961) has the molecular formula C15H25N3O2 and a molecular weight of 279.38 g/mol. Its IUPAC name is 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
PubChem CID43207961
Molecular FormulaC15H25N3O2
Molecular Weight279.38 g/mol
Exact Mass279.19
IUPAC Name2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
SMILESCC(C)CC(CNCc1ccc([N+](=O)[O-])cc1)N(C)C
InChIInChI=1S/C15H25N3O2/c1-12(2)9-15(17(3)4)11-16-10-13-5-7-14(8-6-13)18(19)20/h5-8,12,15-16H,9-11H2,1-4H3
InChIKeyQWSFCHKJDMKCKS-UHFFFAOYSA-N
XLogP2.66
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.66
H-Bond Donors ≤ 51
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 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-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-[(4-bromo-3-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 43434700
(2S)-1-N-[(2-ethoxy-5-nitrophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 52858703
2-methylsulfanyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 115757471
(2R)-2-methoxy-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 124603860
1-N-[(4-ethoxyphenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 43096585
2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301
N'-methyl-N-[(4-nitrophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 62634188
3-methyl-4-[(4-nitrophenyl)methylamino]butan-1-ol
CID 66092473
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
3,3-dimethyl-1-[(4-nitrophenyl)methylamino]butan-2-ol
CID 111119239
1-N-[(3-bromo-4-chlorophenyl)methyl]-2-N,2-N,4-trimethylpentane-1,2-diamine
CID 83236305
2,2,3-trimethyl-N-[(4-nitrophenyl)methyl]butan-1-amine
CID 102609871

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine?
The IUPAC name of 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine (CID 43207961) is 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine.
What is the SMILES notation for 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine?
The canonical SMILES for 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine is CC(C)CC(CNCc1ccc([N+](=O)[O-])cc1)N(C)C.
What is the InChIKey of 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine?
The InChIKey is QWSFCHKJDMKCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2/c1-12(2)9-15(17(3)4)11-16-10-13-5-7-14(8-6-13)18(19)20/h5-8,12,15-16H,9-11H2,1-4H3.
What are the key properties of 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine?
2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine has a molecular weight of 279.38 g/mol, XLogP of 2.66, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine is sourced from PubChem (CID 43207961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).