2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile

C15H19N3O3 — CID 81144858

IUPAC2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile
SMILESCOc1cc(CN(CC#N)C2CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3/c1-21-15-9-12(8-14(10-15)18(19)20)11-17(7-6-16)13-4-2-3-5-13/h8-10,13H,2-5,7,11H2,1H3
InChIKeyCJNHGGFWPUECLL-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.87
Rot. Bonds6

About 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile

2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile (PubChem CID 81144858) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile
PubChem CID81144858
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile
SMILESCOc1cc(CN(CC#N)C2CCCC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O3/c1-21-15-9-12(8-14(10-15)18(19)20)11-17(7-6-16)13-4-2-3-5-13/h8-10,13H,2-5,7,11H2,1H3
InChIKeyCJNHGGFWPUECLL-UHFFFAOYSA-N
XLogP2.87
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile 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-[cyclobutyl-[(3-methoxy-5-nitrophenyl)methyl]amino]propan-1-ol
CID 102848414
4-[(3-methoxy-5-nitrophenyl)methyl-methylamino]cyclohexan-1-one
CID 81144978
2-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-ol
CID 81165740
1-[(3-methoxy-5-nitrophenyl)methyl]-4-methylcyclohexan-1-amine
CID 81166533
N-[(2,5-dimethoxyphenyl)methyl]-N-[(4-nitrophenyl)methyl]cyclopropanamine
CID 43065807
methyl 2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetate
CID 81166044
2-[(3-methoxy-5-nitrophenyl)methyl]-N-methylcyclohexan-1-amine
CID 81154660
1-cyclopropyl-3-(3-methoxy-5-nitrophenyl)propan-1-one
CID 81155288
1-[1-[(3-methoxy-5-nitrophenyl)methyl]cyclopropyl]ethanone
CID 106796921
2-methoxy-N-[(3-methoxy-5-nitrophenyl)methyl]cyclopentan-1-amine
CID 81154770
N'-[(3-methoxy-5-nitrophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 81154749
2-[(3-methoxy-5-nitrophenyl)methyl-methylamino]acetic acid
CID 81154362

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile?
The IUPAC name of 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile (CID 81144858) is 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile?
The canonical SMILES for 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile is COc1cc(CN(CC#N)C2CCCC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile?
The InChIKey is CJNHGGFWPUECLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-21-15-9-12(8-14(10-15)18(19)20)11-17(7-6-16)13-4-2-3-5-13/h8-10,13H,2-5,7,11H2,1H3.
What are the key properties of 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile?
2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile has a molecular weight of 289.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclopentyl-[(3-methoxy-5-nitrophenyl)methyl]amino]acetonitrile is sourced from PubChem (CID 81144858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).