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

C13H20N4O2 — CID 106749892

IUPAC1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
SMILESCN(c1ccc([N+](=O)[O-])c(N)c1)C1CCCC1CN
InChIInChI=1S/C13H20N4O2/c1-16(12-4-2-3-9(12)8-14)10-5-6-13(17(18)19)11(15)7-10/h5-7,9,12H,2-4,8,14-15H2,1H3
InChIKeyQLRDOUOQBMNGFE-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.74
Rot. Bonds4

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

1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine (PubChem CID 106749892) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is 1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
PubChem CID106749892
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Name1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
SMILESCN(c1ccc([N+](=O)[O-])c(N)c1)C1CCCC1CN
InChIInChI=1S/C13H20N4O2/c1-16(12-4-2-3-9(12)8-14)10-5-6-13(17(18)19)11(15)7-10/h5-7,9,12H,2-4,8,14-15H2,1H3
InChIKeyQLRDOUOQBMNGFE-UHFFFAOYSA-N
XLogP1.74
TPSA98.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
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-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline
CID 106493484
N-[2-(aminomethyl)cyclopentyl]-N,6-dimethyl-3-nitropyridin-2-amine
CID 81136340
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
CID 106493485
N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
CID 66081514
N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline
CID 115556122
N-[2-(aminomethyl)cyclopentyl]-N,4-dimethyl-5-nitropyridin-2-amine
CID 79176067
2-(3-amino-N-cyclopentyl-4-nitroanilino)ethanol
CID 106751554
N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline
CID 106891824
3-amino-N-methyl-N-(2-methylcyclohexyl)-4-nitrobenzamide
CID 62680515
1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106749914
1-(3-amino-N-methyl-4-nitroanilino)propan-2-ol
CID 106751642
N-[2-(aminomethyl)cyclopentyl]-3-bromo-N-methyl-5-nitropyridin-2-amine
CID 79524147

Frequently Asked Questions

What is the IUPAC name of 1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
The IUPAC name of 1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine (CID 106749892) is 1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
The canonical SMILES for 1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine is CN(c1ccc([N+](=O)[O-])c(N)c1)C1CCCC1CN.
What is the InChIKey of 1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
The InChIKey is QLRDOUOQBMNGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2/c1-16(12-4-2-3-9(12)8-14)10-5-6-13(17(18)19)11(15)7-10/h5-7,9,12H,2-4,8,14-15H2,1H3.
What are the key properties of 1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine?
1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine has a molecular weight of 264.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine is sourced from PubChem (CID 106749892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).