1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine

C11H15N3O2 — CID 62507452

IUPAC1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NCC1CCC1
InChIInChI=1S/C11H15N3O2/c12-10-6-9(14(15)16)4-5-11(10)13-7-8-2-1-3-8/h4-6,8,13H,1-3,7,12H2
InChIKeyVADVOHRROMNUDL-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.39
Rot. Bonds4

About 1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine

1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine (PubChem CID 62507452) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
PubChem CID62507452
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine
SMILESNc1cc([N+](=O)[O-])ccc1NCC1CCC1
InChIInChI=1S/C11H15N3O2/c12-10-6-9(14(15)16)4-5-11(10)13-7-8-2-1-3-8/h4-6,8,13H,1-3,7,12H2
InChIKeyVADVOHRROMNUDL-UHFFFAOYSA-N
XLogP2.39
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.39
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

2-[(2-amino-4-nitroanilino)methyl]cyclohexan-1-ol
CID 64927648
N-(cyclopentylmethyl)-2-(difluoromethyl)-4-nitroaniline
CID 63750415
2-amino-N-(cyclopentylmethyl)-4-nitrobenzenesulfonamide
CID 62143603
2-amino-N-(cyclobutylmethyl)-5-nitrobenzamide
CID 62061126
1-N-cyclopropyl-4-nitrobenzene-1,2-diamine
CID 46941382
2-amino-N-(cyclopentylmethyl)-5-nitrobenzenesulfonamide
CID 62143602
3-[(2-fluoro-4-nitroanilino)methyl]cyclohexan-1-ol
CID 103703444
2-methyl-N-[(4-methylcyclohexyl)methyl]-4-nitroaniline
CID 55224775
4-[(2-iodo-4-nitroanilino)methyl]cyclohexan-1-ol
CID 106130004
2-amino-N-(cyclohexylmethyl)-5-nitrobenzamide
CID 62154778
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
2-hydrazinyl-5-nitroaniline
CID 130769325

Frequently Asked Questions

What is the IUPAC name of 1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine (CID 62507452) is 1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine is Nc1cc([N+](=O)[O-])ccc1NCC1CCC1.
What is the InChIKey of 1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine?
The InChIKey is VADVOHRROMNUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c12-10-6-9(14(15)16)4-5-11(10)13-7-8-2-1-3-8/h4-6,8,13H,1-3,7,12H2.
What are the key properties of 1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine?
1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine has a molecular weight of 221.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(cyclobutylmethyl)-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 62507452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).