3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile

C14H17N3O3 — CID 104720201

IUPAC3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile
SMILESN#Cc1cccc(OCC2CCCC2CN)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c15-7-10-3-1-5-12(10)9-20-13-6-2-4-11(8-16)14(13)17(18)19/h2,4,6,10,12H,1,3,5,7,9,15H2
InChIKeyBEVLHHVWAMLCCM-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.22
Rot. Bonds5

About 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile

3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile (PubChem CID 104720201) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile.

Molecular Properties

Compound Name3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile
PubChem CID104720201
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile
SMILESN#Cc1cccc(OCC2CCCC2CN)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O3/c15-7-10-3-1-5-12(10)9-20-13-6-2-4-11(8-16)14(13)17(18)19/h2,4,6,10,12H,1,3,5,7,9,15H2
InChIKeyBEVLHHVWAMLCCM-UHFFFAOYSA-N
XLogP2.22
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-Methyl-2-nitrophenoxy)propan-1-amine hydrochloride
CID 11230373
3-(5-Methyl-2-nitro-phenoxy)propan-1-amine
CID 5276881
3-(3-Methyl-2-nitro-phenoxy)propan-1-amine
CID 5276883
3-Methoxy-2-nitrobenzonitrile
CID 10374991
Cyanomethoxynitrostilbene
CID 68789520
3-(5-Methyl-2-nitrophenoxy)propan-1-amine
CID 5276882
3-[(3,5-Difluorophenyl)methoxy]-2-nitrobenzonitrile
CID 91122466
1-Ethoxy-3-(1-fluoropropan-2-yl)-2-nitrobenzene
CID 173591265
1-(1-Fluoropropan-2-yl)-2-nitro-3-propoxybenzene
CID 173593007
1-Ethoxy-3-methyl-2-nitrobenzene
CID 825955
1-Butoxy-3-methyl-2-nitrobenzene
CID 66826230
[2-[(4-Fluoro-2-nitrophenoxy)methyl]cyclopentyl]methanamine
CID 65915906

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile?
The IUPAC name of 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile (CID 104720201) is 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile.
What is the SMILES notation for 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile?
The canonical SMILES for 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile is N#Cc1cccc(OCC2CCCC2CN)c1[N+](=O)[O-].
What is the InChIKey of 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile?
The InChIKey is BEVLHHVWAMLCCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c15-7-10-3-1-5-12(10)9-20-13-6-2-4-11(8-16)14(13)17(18)19/h2,4,6,10,12H,1,3,5,7,9,15H2.
What are the key properties of 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile?
3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(aminomethyl)cyclopentyl]methoxy]-2-nitrobenzonitrile is sourced from PubChem (CID 104720201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).