1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine

C13H19N3O2 — CID 106749309

IUPAC1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCC1(CNc2ccc([N+](=O)[O-])c(N)c2)CCCC1
InChIInChI=1S/C13H19N3O2/c1-13(6-2-3-7-13)9-15-10-4-5-12(16(17)18)11(14)8-10/h4-5,8,15H,2-3,6-7,9,14H2,1H3
InChIKeySXRGQWHVOWIESZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP3.17
Rot. Bonds4

About 1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine

1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749309) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749309
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
SMILESCC1(CNc2ccc([N+](=O)[O-])c(N)c2)CCCC1
InChIInChI=1S/C13H19N3O2/c1-13(6-2-3-7-13)9-15-10-4-5-12(16(17)18)11(14)8-10/h4-5,8,15H,2-3,6-7,9,14H2,1H3
InChIKeySXRGQWHVOWIESZ-UHFFFAOYSA-N
XLogP3.17
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 53.17
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

1-[(3-amino-4-nitroanilino)methyl]-4,4-dimethylcyclohexan-1-ol
CID 106749396
4-nitro-1-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]benzene-1,3-diamine
CID 106749442
3-iodo-N-[(4-methyloxan-4-yl)methyl]-4-nitroaniline
CID 113253052
4-nitro-1-N-prop-2-ynylbenzene-1,3-diamine
CID 106749229
[1-(3-amino-4-nitroanilino)cyclohexyl]methanol
CID 106749253
1-N-but-2-ynyl-4-nitrobenzene-1,3-diamine
CID 106749572
1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968
4-bromo-N-[(1-methylcyclopentyl)methyl]-2-nitroaniline
CID 55261407
1-N-(2-cyclopentylethyl)-4-nitrobenzene-1,3-diamine
CID 106749030
1-N-[2-(dimethylamino)-2-methylpropyl]-4-nitrobenzene-1,3-diamine
CID 106749181
1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine
CID 106749960
2-methyl-2-[(3-methyl-4-nitroanilino)methyl]cyclohexan-1-ol
CID 133344088

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine (CID 106749309) is 1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine is CC1(CNc2ccc([N+](=O)[O-])c(N)c2)CCCC1.
What is the InChIKey of 1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is SXRGQWHVOWIESZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-13(6-2-3-7-13)9-15-10-4-5-12(16(17)18)11(14)8-10/h4-5,8,15H,2-3,6-7,9,14H2,1H3.
What are the key properties of 1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine?
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 249.31 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).