1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine

C14H22N4O2 — CID 106749960

IUPAC1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine
SMILESCC1CCCCC1(CN)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C14H22N4O2/c1-10-4-2-3-7-14(10,9-15)17-11-5-6-13(18(19)20)12(16)8-11/h5-6,8,10,17H,2-4,7,9,15-16H2,1H3
InChIKeyAAHNSFUIAKNTSA-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.50
Rot. Bonds4

About 1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine

1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine (PubChem CID 106749960) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine
PubChem CID106749960
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine
SMILESCC1CCCCC1(CN)Nc1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C14H22N4O2/c1-10-4-2-3-7-14(10,9-15)17-11-5-6-13(18(19)20)12(16)8-11/h5-6,8,10,17H,2-4,7,9,15-16H2,1H3
InChIKeyAAHNSFUIAKNTSA-UHFFFAOYSA-N
XLogP2.50
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

N-[1-(aminomethyl)-2-methylcyclohexyl]-3-nitropyridin-2-amine
CID 115308946
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-fluoro-5-methyl-2-nitroaniline
CID 103594244
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-bromo-4-methyl-5-nitropyridin-2-amine
CID 104508300
[1-(3-amino-4-nitroanilino)-4-methylcyclohexyl]methanol
CID 106749254
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methyl-5-nitropyridin-2-amine
CID 115309003
N-[1-(aminomethyl)-2-methylcyclohexyl]-4-methyl-3-nitropyridin-2-amine
CID 115309017
[1-(3-amino-4-nitroanilino)cyclohexyl]methanol
CID 106749253
N-[1-(aminomethyl)-2-methylcyclohexyl]-3-methoxy-4-nitrobenzenesulfonamide
CID 120607272
N-[1-(aminomethyl)-2-methylcyclohexyl]-2-nitrobenzenesulfonamide
CID 120607134
1-N-[(1-methylcyclopentyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749309
1-N-(cyclohexylmethyl)-4-nitrobenzene-1,3-diamine
CID 106748968
1-N-(2-cyclopentylethyl)-4-nitrobenzene-1,3-diamine
CID 106749030

Frequently Asked Questions

What is the IUPAC name of 1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine (CID 106749960) is 1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine is CC1CCCCC1(CN)Nc1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine?
The InChIKey is AAHNSFUIAKNTSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-10-4-2-3-7-14(10,9-15)17-11-5-6-13(18(19)20)12(16)8-11/h5-6,8,10,17H,2-4,7,9,15-16H2,1H3.
What are the key properties of 1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine?
1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine has a molecular weight of 278.36 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[1-(aminomethyl)-2-methylcyclohexyl]-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).