N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline

C14H20ClN3O2 — CID 115556122

IUPACN-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N(C)C1CCCC1CN
InChIInChI=1S/C14H20ClN3O2/c1-9-6-14(18(19)20)11(15)7-13(9)17(2)12-5-3-4-10(12)8-16/h6-7,10,12H,3-5,8,16H2,1-2H3
InChIKeyWCJGKDLNAPCISP-UHFFFAOYSA-N
MW297.79 g/mol
LogP3.12
Rot. Bonds4

About N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline

N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline (PubChem CID 115556122) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline
PubChem CID115556122
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])c(Cl)cc1N(C)C1CCCC1CN
InChIInChI=1S/C14H20ClN3O2/c1-9-6-14(18(19)20)11(15)7-13(9)17(2)12-5-3-4-10(12)8-16/h6-7,10,12H,3-5,8,16H2,1-2H3
InChIKeyWCJGKDLNAPCISP-UHFFFAOYSA-N
XLogP3.12
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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]-2,6-dichloro-N-methyl-4-nitroaniline
CID 106891824
N-[2-(aminomethyl)cyclopentyl]-N,4-dimethyl-5-nitropyridin-2-amine
CID 79176067
N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline
CID 106493484
N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
CID 66081514
1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106749892
N-[2-(aminomethyl)cyclopentyl]-N,6-dimethyl-3-nitropyridin-2-amine
CID 81136340
4-N-(5-chloro-2-methyl-4-nitrophenyl)-4-N-ethylcyclohexane-1,4-diamine
CID 115556138
5-chloro-2-methyl-N-[(2-methylcyclopentyl)methyl]-4-nitroaniline
CID 107419302
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
CID 106493485
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-4-methyl-5-nitropyridin-2-amine
CID 79176166
1-chloro-4-methyl-5-[methyl(sulfinato)amino]-2-nitrobenzene
CID 56992305
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline
CID 115981523

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline (CID 115556122) is N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline is Cc1cc([N+](=O)[O-])c(Cl)cc1N(C)C1CCCC1CN.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline?
The InChIKey is WCJGKDLNAPCISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O2/c1-9-6-14(18(19)20)11(15)7-13(9)17(2)12-5-3-4-10(12)8-16/h6-7,10,12H,3-5,8,16H2,1-2H3.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline?
N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline has a molecular weight of 297.79 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline is sourced from PubChem (CID 115556122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).