N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline

C13H18IN3O2 — CID 106493484

IUPACN-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline
SMILESCN(c1ccc([N+](=O)[O-])c(I)c1)C1CCCC1CN
InChIInChI=1S/C13H18IN3O2/c1-16(12-4-2-3-9(12)8-15)10-5-6-13(17(18)19)11(14)7-10/h5-7,9,12H,2-4,8,15H2,1H3
InChIKeyCTNVQBSXPCXBIZ-UHFFFAOYSA-N
MW375.21 g/mol
LogP2.76
Rot. Bonds4

About N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline

N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline (PubChem CID 106493484) has the molecular formula C13H18IN3O2 and a molecular weight of 375.21 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline
PubChem CID106493484
Molecular FormulaC13H18IN3O2
Molecular Weight375.21 g/mol
Exact Mass375.04
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline
SMILESCN(c1ccc([N+](=O)[O-])c(I)c1)C1CCCC1CN
InChIInChI=1S/C13H18IN3O2/c1-16(12-4-2-3-9(12)8-15)10-5-6-13(17(18)19)11(14)7-10/h5-7,9,12H,2-4,8,15H2,1H3
InChIKeyCTNVQBSXPCXBIZ-UHFFFAOYSA-N
XLogP2.76
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.21
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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]-N-ethyl-3-iodo-4-nitroaniline
CID 106493485
1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106749892
N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
CID 66081514
N-[2-(aminomethyl)cyclopentyl]-N,6-dimethyl-3-nitropyridin-2-amine
CID 81136340
N-[2-(aminomethyl)cyclopentyl]-N,4-dimethyl-5-nitropyridin-2-amine
CID 79176067
N-[2-(aminomethyl)cyclopentyl]-5-chloro-N,2-dimethyl-4-nitroaniline
CID 115556122
N-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021
N-[2-(aminomethyl)cyclopentyl]-2,6-dichloro-N-methyl-4-nitroaniline
CID 106891824
3-iodo-N-methyl-N-(2-methylbutan-2-yl)-4-nitroaniline
CID 106494493
3-iodo-N-methyl-4-nitro-N-(piperidin-4-ylmethyl)aniline
CID 106493510
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline
CID 115981523
N-[2-(aminomethyl)cyclopentyl]-3-bromo-N-methyl-5-nitropyridin-2-amine
CID 79524147

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline (CID 106493484) is N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline is CN(c1ccc([N+](=O)[O-])c(I)c1)C1CCCC1CN.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline?
The InChIKey is CTNVQBSXPCXBIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O2/c1-16(12-4-2-3-9(12)8-15)10-5-6-13(17(18)19)11(14)7-10/h5-7,9,12H,2-4,8,15H2,1H3.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline?
N-[2-(aminomethyl)cyclopentyl]-3-iodo-N-methyl-4-nitroaniline has a molecular weight of 375.21 g/mol, XLogP of 2.76, 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]-3-iodo-N-methyl-4-nitroaniline is sourced from PubChem (CID 106493484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).