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

C14H20IN3O2 — CID 106493485

IUPACN-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
SMILESCCN(c1ccc([N+](=O)[O-])c(I)c1)C1CCCC1CN
InChIInChI=1S/C14H20IN3O2/c1-2-17(13-5-3-4-10(13)9-16)11-6-7-14(18(19)20)12(15)8-11/h6-8,10,13H,2-5,9,16H2,1H3
InChIKeyLLEQIXCWIAVVEJ-UHFFFAOYSA-N
MW389.24 g/mol
LogP3.15
Rot. Bonds5

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

N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline (PubChem CID 106493485) has the molecular formula C14H20IN3O2 and a molecular weight of 389.24 g/mol. Its IUPAC name is N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
PubChem CID106493485
Molecular FormulaC14H20IN3O2
Molecular Weight389.24 g/mol
Exact Mass389.06
IUPAC NameN-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline
SMILESCCN(c1ccc([N+](=O)[O-])c(I)c1)C1CCCC1CN
InChIInChI=1S/C14H20IN3O2/c1-2-17(13-5-3-4-10(13)9-16)11-6-7-14(18(19)20)12(15)8-11/h6-8,10,13H,2-5,9,16H2,1H3
InChIKeyLLEQIXCWIAVVEJ-UHFFFAOYSA-N
XLogP3.15
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.24
LogP ≤ 53.15
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]-3-iodo-N-methyl-4-nitroaniline
CID 106493484
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methyl-5-nitroaniline
CID 115981523
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-methylaniline
CID 61076731
1-N-[2-(aminomethyl)cyclopentyl]-1-N-methyl-4-nitrobenzene-1,3-diamine
CID 106749892
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-4-methyl-5-nitropyridin-2-amine
CID 79176166
N-[2-(aminomethyl)cyclohexyl]-N-ethyl-2-methyl-6-nitroaniline
CID 115553906
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-6-methoxy-3-nitropyridin-2-amine
CID 115323291
N-[2-(aminomethyl)cyclohexyl]-4-iodo-N-methyl-2-nitroaniline
CID 66081514
N-ethyl-3-iodo-N-methyl-4-nitroaniline
CID 106494021
N-[2-(aminomethyl)cyclopentyl]-N,6-dimethyl-3-nitropyridin-2-amine
CID 81136340
N-[2-(aminomethyl)cyclopentyl]-3-bromo-N-ethyl-5-nitropyridin-4-amine
CID 103519630
4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79112418

Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline?
The IUPAC name of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline (CID 106493485) is N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline.
What is the SMILES notation for N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline?
The canonical SMILES for N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline is CCN(c1ccc([N+](=O)[O-])c(I)c1)C1CCCC1CN.
What is the InChIKey of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline?
The InChIKey is LLEQIXCWIAVVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20IN3O2/c1-2-17(13-5-3-4-10(13)9-16)11-6-7-14(18(19)20)12(15)8-11/h6-8,10,13H,2-5,9,16H2,1H3.
What are the key properties of N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline?
N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline has a molecular weight of 389.24 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)cyclopentyl]-N-ethyl-3-iodo-4-nitroaniline is sourced from PubChem (CID 106493485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).