2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile

C16H23N3 — CID 102623938

IUPAC2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile
SMILESCN(c1ccc(N)c(CC#N)c1)C1CCCCCC1
InChIInChI=1S/C16H23N3/c1-19(14-6-4-2-3-5-7-14)15-8-9-16(18)13(12-15)10-11-17/h8-9,12,14H,2-7,10,18H2,1H3
InChIKeyBFQHSMDHFLWLII-UHFFFAOYSA-N
MW257.38 g/mol
LogP3.49
Rot. Bonds3

About 2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile

2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile (PubChem CID 102623938) has the molecular formula C16H23N3 and a molecular weight of 257.38 g/mol. Its IUPAC name is 2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile
PubChem CID102623938
Molecular FormulaC16H23N3
Molecular Weight257.38 g/mol
Exact Mass257.19
IUPAC Name2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile
SMILESCN(c1ccc(N)c(CC#N)c1)C1CCCCCC1
InChIInChI=1S/C16H23N3/c1-19(14-6-4-2-3-5-7-14)15-8-9-16(18)13(12-15)10-11-17/h8-9,12,14H,2-7,10,18H2,1H3
InChIKeyBFQHSMDHFLWLII-UHFFFAOYSA-N
XLogP3.49
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 53.49
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-[2-amino-5-[methyl-(2-methylcyclohexyl)amino]phenyl]acetonitrile
CID 102624125
2-[2-amino-5-[cyclopentyl(2-hydroxyethyl)amino]phenyl]acetonitrile
CID 102624116
2-[2-amino-5-[2-[cyclopentyl(methyl)amino]ethylamino]phenyl]acetonitrile
CID 102624332
2-[2-amino-5-[benzyl(cyclopropyl)amino]phenyl]acetonitrile
CID 102623913
2-[2-amino-5-[methoxy(methyl)amino]phenyl]acetonitrile
CID 102623942
2-[2-amino-5-[2,2-difluoroethyl(methyl)amino]phenyl]acetonitrile
CID 102624712
4-N-cyclopentyl-4-N,2-dimethylbenzene-1,4-diamine
CID 43436341
2-[2-amino-5-[methyl(4-methylsulfanylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624728
4-N-cyclopentyl-2-ethoxy-4-N-methylbenzene-1,4-diamine
CID 63669956
2-[4-amino-3-(cyanomethyl)-N-methylanilino]acetic acid
CID 102624225
2-[2-amino-5-[benzyl(methyl)amino]phenyl]acetonitrile
CID 102623676
2-amino-5-[cycloheptyl(methyl)amino]benzamide
CID 61305211

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile (CID 102623938) is 2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile is CN(c1ccc(N)c(CC#N)c1)C1CCCCCC1.
What is the InChIKey of 2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile?
The InChIKey is BFQHSMDHFLWLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3/c1-19(14-6-4-2-3-5-7-14)15-8-9-16(18)13(12-15)10-11-17/h8-9,12,14H,2-7,10,18H2,1H3.
What are the key properties of 2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile has a molecular weight of 257.38 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[cycloheptyl(methyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102623938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).