2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile

C17H25N3 — CID 104716929

IUPAC2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile
SMILESCC(C)CCN(c1cccc(C#N)c1N)C1CCCC1
InChIInChI=1S/C17H25N3/c1-13(2)10-11-20(15-7-3-4-8-15)16-9-5-6-14(12-18)17(16)19/h5-6,9,13,15H,3-4,7-8,10-11,19H2,1-2H3
InChIKeyNMTFGLSAWMJTRN-UHFFFAOYSA-N
MW271.41 g/mol
LogP3.94
Rot. Bonds5

About 2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile

2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile (PubChem CID 104716929) has the molecular formula C17H25N3 and a molecular weight of 271.41 g/mol. Its IUPAC name is 2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile
PubChem CID104716929
Molecular FormulaC17H25N3
Molecular Weight271.41 g/mol
Exact Mass271.20
IUPAC Name2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile
SMILESCC(C)CCN(c1cccc(C#N)c1N)C1CCCC1
InChIInChI=1S/C17H25N3/c1-13(2)10-11-20(15-7-3-4-8-15)16-9-5-6-14(12-18)17(16)19/h5-6,9,13,15H,3-4,7-8,10-11,19H2,1-2H3
InChIKeyNMTFGLSAWMJTRN-UHFFFAOYSA-N
XLogP3.94
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-[cyclopentyl(2-hydroxyethyl)amino]benzonitrile
CID 104716539
2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzamide
CID 115546593
1-N-cyclopropyl-3-fluoro-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 78973859
5-bromo-2-[cyclopropyl(3-methylbutyl)amino]benzonitrile
CID 114890575
3-[cyclopentyl(3-methylbutyl)amino]pyridazine-4-carbonitrile
CID 80510085
N-cyclopentyl-N-(3-methylbutyl)-1,2,3,4-tetrahydroisoquinolin-8-amine
CID 103142527
3-[[cyclopentyl(3-methylbutyl)amino]methyl]-2-fluorobenzonitrile
CID 107114969
3-chloro-2-[cyclopentyl(3-methylbutyl)amino]pyridine-4-carbonitrile
CID 107058051
2-(1-aminoethyl)-N-cyclopropyl-N-(3-methylbutyl)aniline
CID 78974160
2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
CID 104716290
N-cyclopropyl-3-fluoro-N-(3-methylbutyl)-2-nitroaniline
CID 78991405
2-(1-aminopropyl)-N-cyclopropyl-N-(3-methylbutyl)aniline
CID 112678059

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile?
The IUPAC name of 2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile (CID 104716929) is 2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile?
The canonical SMILES for 2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile is CC(C)CCN(c1cccc(C#N)c1N)C1CCCC1.
What is the InChIKey of 2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile?
The InChIKey is NMTFGLSAWMJTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3/c1-13(2)10-11-20(15-7-3-4-8-15)16-9-5-6-14(12-18)17(16)19/h5-6,9,13,15H,3-4,7-8,10-11,19H2,1-2H3.
What are the key properties of 2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile?
2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile has a molecular weight of 271.41 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[cyclopentyl(3-methylbutyl)amino]benzonitrile is sourced from PubChem (CID 104716929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).