2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile

C13H17N3O — CID 113444746

IUPAC2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile
SMILESCOC1CCCC1Nc1cccc(C#N)c1N
InChIInChI=1S/C13H17N3O/c1-17-12-7-3-5-10(12)16-11-6-2-4-9(8-14)13(11)15/h2,4,6,10,12,16H,3,5,7,15H2,1H3
InChIKeyDKNKZOOLMMWGNC-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.12
Rot. Bonds3

About 2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile

2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile (PubChem CID 113444746) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile
PubChem CID113444746
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile
SMILESCOC1CCCC1Nc1cccc(C#N)c1N
InChIInChI=1S/C13H17N3O/c1-17-12-7-3-5-10(12)16-11-6-2-4-9(8-14)13(11)15/h2,4,6,10,12,16H,3,5,7,15H2,1H3
InChIKeyDKNKZOOLMMWGNC-UHFFFAOYSA-N
XLogP2.12
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methoxycyclohexyl)amino]benzonitrile
CID 43762433
5-bromo-2-[(2-methoxycyclohexyl)amino]benzonitrile
CID 82708321
2-amino-3-[(4-methylcyclohexyl)amino]benzonitrile
CID 104716184
2-amino-3-(cyclobutylmethylamino)benzonitrile
CID 104716296
1-N-(2-methoxycyclopentyl)-4-methylbenzene-1,2-diamine
CID 62088185
2-fluoro-3-[[(2-methoxycyclopentyl)amino]methyl]benzonitrile
CID 107114541
2-[(2-methoxycyclopentyl)amino]benzenesulfonamide
CID 62088243
3-[(2-methoxycyclohexyl)amino]-2-methylbenzamide
CID 43783378
2-bromo-N-(2-methoxycyclohexyl)aniline
CID 43762670
3-chloro-2-[(2-methoxycyclopentyl)amino]pyridine-4-carbonitrile
CID 107057512
3-amino-5-[(2-methoxycyclopentyl)amino]-1,2-thiazole-4-carbonitrile
CID 103379870
N-(2-methoxycyclopentyl)-2-methyl-5-nitroaniline
CID 62589032

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile?
The IUPAC name of 2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile (CID 113444746) is 2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile?
The canonical SMILES for 2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile is COC1CCCC1Nc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile?
The InChIKey is DKNKZOOLMMWGNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-17-12-7-3-5-10(12)16-11-6-2-4-9(8-14)13(11)15/h2,4,6,10,12,16H,3,5,7,15H2,1H3.
What are the key properties of 2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile?
2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile has a molecular weight of 231.30 g/mol, XLogP of 2.12, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(2-methoxycyclopentyl)amino]benzonitrile is sourced from PubChem (CID 113444746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).