2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile

C16H17N3 — CID 102623713

IUPAC2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile
SMILESCC(Nc1ccc(N)c(CC#N)c1)c1ccccc1
InChIInChI=1S/C16H17N3/c1-12(13-5-3-2-4-6-13)19-15-7-8-16(18)14(11-15)9-10-17/h2-8,11-12,19H,9,18H2,1H3
InChIKeySRHBNSVASYQNOO-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.51
Rot. Bonds4

About 2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile

2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile (PubChem CID 102623713) has the molecular formula C16H17N3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile
PubChem CID102623713
Molecular FormulaC16H17N3
Molecular Weight251.33 g/mol
Exact Mass251.14
IUPAC Name2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile
SMILESCC(Nc1ccc(N)c(CC#N)c1)c1ccccc1
InChIInChI=1S/C16H17N3/c1-12(13-5-3-2-4-6-13)19-15-7-8-16(18)14(11-15)9-10-17/h2-8,11-12,19H,9,18H2,1H3
InChIKeySRHBNSVASYQNOO-UHFFFAOYSA-N
XLogP3.51
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.51
H-Bond Donors ≤ 52
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-(pent-4-en-2-ylamino)phenyl]acetonitrile
CID 102624678
2-[2-amino-5-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]phenyl]acetonitrile
CID 114985453
2-[2-amino-5-(methylamino)phenyl]acetonitrile
CID 102623706
2-[2-amino-5-[(1-hydroxy-4-methylpentan-3-yl)amino]phenyl]acetonitrile
CID 106348212
2-[2-amino-5-[1-(5-ethyl-1,3-thiazol-2-yl)ethylamino]phenyl]acetonitrile
CID 102624625
2-[2-amino-5-(2-phenylethylamino)phenyl]acetonitrile
CID 102623736
2-[2-amino-5-[(3-hydroxy-2-methylbutan-2-yl)amino]phenyl]acetonitrile
CID 102624720
2-[2-amino-5-(2-chloroanilino)phenyl]acetonitrile
CID 102623812
4-N-[(1R)-1-phenylethyl]benzene-1,4-diamine
CID 28902579
2-[2-amino-5-(3,5-dimethylanilino)phenyl]acetonitrile
CID 102623816
2-[4-amino-3-(cyanomethyl)anilino]acetic acid
CID 102624226
2-[2-amino-5-[2-(difluoromethoxy)anilino]phenyl]acetonitrile
CID 102623842

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile (CID 102623713) is 2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile is CC(Nc1ccc(N)c(CC#N)c1)c1ccccc1.
What is the InChIKey of 2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile?
The InChIKey is SRHBNSVASYQNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3/c1-12(13-5-3-2-4-6-13)19-15-7-8-16(18)14(11-15)9-10-17/h2-8,11-12,19H,9,18H2,1H3.
What are the key properties of 2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile?
2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile has a molecular weight of 251.33 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-(1-phenylethylamino)phenyl]acetonitrile is sourced from PubChem (CID 102623713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).