N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline

C13H17Cl2N3O2 — CID 106891824

IUPACN-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline
SMILESCN(c1c(Cl)cc([N+](=O)[O-])cc1Cl)C1CCCC1CN
InChIInChI=1S/C13H17Cl2N3O2/c1-17(12-4-2-3-8(12)7-16)13-10(14)5-9(18(19)20)6-11(13)15/h5-6,8,12H,2-4,7,16H2,1H3
InChIKeyCHZXAXMNBNOZIF-UHFFFAOYSA-N
MW318.20 g/mol
LogP3.47
Rot. Bonds4

About N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline

N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline (PubChem CID 106891824) has the molecular formula C13H17Cl2N3O2 and a molecular weight of 318.20 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline
PubChem CID106891824
Molecular FormulaC13H17Cl2N3O2
Molecular Weight318.20 g/mol
Exact Mass317.07
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline
SMILESCN(c1c(Cl)cc([N+](=O)[O-])cc1Cl)C1CCCC1CN
InChIInChI=1S/C13H17Cl2N3O2/c1-17(12-4-2-3-8(12)7-16)13-10(14)5-9(18(19)20)6-11(13)15/h5-6,8,12H,2-4,7,16H2,1H3
InChIKeyCHZXAXMNBNOZIF-UHFFFAOYSA-N
XLogP3.47
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 53.47
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]-5-chloro-N,2-dimethyl-4-nitroaniline
CID 115556122
N-[2-(aminomethyl)cyclopentyl]-3-bromo-N-methyl-5-nitropyridin-2-amine
CID 79524147
2-chloro-N-cyclohexyl-6-ethyl-N-methyl-4-nitroaniline
CID 91681162
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline
CID 115981523
1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106749892
N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline
CID 106493484
N-[2-(aminomethyl)cyclopentyl]-N,4-dimethyl-5-nitropyridin-2-amine
CID 79176067
N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
CID 66081514
[1-(2,6-dichloro-4-nitrophenyl)-4-methylpiperidin-3-yl]methanamine
CID 106891894
[2-[(2,6-dichloro-4-nitroanilino)methyl]cyclopentyl]methanol
CID 106891612
N'-(2,6-dichloro-4-nitrophenyl)-N,N,N'-trimethylethane-1,2-diamine
CID 133485160
3-chloro-2-[cyclopentyl(ethyl)amino]-5-nitrobenzoic acid
CID 107190103

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline (CID 106891824) is N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline is CN(c1c(Cl)cc([N+](=O)[O-])cc1Cl)C1CCCC1CN.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline?
The InChIKey is CHZXAXMNBNOZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N3O2/c1-17(12-4-2-3-8(12)7-16)13-10(14)5-9(18(19)20)6-11(13)15/h5-6,8,12H,2-4,7,16H2,1H3.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline?
N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline has a molecular weight of 318.20 g/mol, XLogP of 3.47, 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]-2,6-dichloro-N-methyl-4-nitroaniline is sourced from PubChem (CID 106891824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).