1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine

C15H17N3O2 — CID 62506976

IUPAC1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
SMILESCc1cccc(CCNc2ccc([N+](=O)[O-])cc2N)c1
InChIInChI=1S/C15H17N3O2/c1-11-3-2-4-12(9-11)7-8-17-15-6-5-13(18(19)20)10-14(15)16/h2-6,9-10,17H,7-8,16H2,1H3
InChIKeyXVGNQTGXQDOUCQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.14
Rot. Bonds5

About 1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine

1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine (PubChem CID 62506976) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
PubChem CID62506976
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine
SMILESCc1cccc(CCNc2ccc([N+](=O)[O-])cc2N)c1
InChIInChI=1S/C15H17N3O2/c1-11-3-2-4-12(9-11)7-8-17-15-6-5-13(18(19)20)10-14(15)16/h2-6,9-10,17H,7-8,16H2,1H3
InChIKeyXVGNQTGXQDOUCQ-UHFFFAOYSA-N
XLogP3.14
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

3-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174267130
1-N-[2-(4-fluorophenyl)ethyl]-4-nitrobenzene-1,2-diamine
CID 62507280
2-methyl-N-[2-(3-methylphenyl)ethyl]-3-nitroaniline
CID 63539672
4-[2-(2-amino-4-nitroanilino)ethyl]benzoic acid
CID 174287450
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
methyl 3-amino-4-[2-(3-methylphenyl)ethylamino]benzoate
CID 62313420
1-N-methyl-3-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80799620
N-[2-(3-methylphenyl)ethyl]-3-nitropyridin-4-amine
CID 55062133
2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
CID 60611649
1-N-(4-methylpentyl)-4-nitrobenzene-1,2-diamine
CID 63003028
N-[(2-chloro-5-nitrophenyl)methyl]-2-(3-methylphenyl)ethanamine
CID 62312822
1-N-[2-(5-bromothiophen-2-yl)ethyl]-4-nitrobenzene-1,2-diamine
CID 106037277

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine (CID 62506976) is 1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine is Cc1cccc(CCNc2ccc([N+](=O)[O-])cc2N)c1.
What is the InChIKey of 1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine?
The InChIKey is XVGNQTGXQDOUCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-11-3-2-4-12(9-11)7-8-17-15-6-5-13(18(19)20)10-14(15)16/h2-6,9-10,17H,7-8,16H2,1H3.
What are the key properties of 1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine?
1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine has a molecular weight of 271.32 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(3-methylphenyl)ethyl]-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 62506976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).