2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile

C18H21N3 — CID 102623928

IUPAC2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile
SMILESCN(CCCc1ccccc1)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C18H21N3/c1-21(13-5-8-15-6-3-2-4-7-15)17-9-10-18(20)16(14-17)11-12-19/h2-4,6-7,9-10,14H,5,8,11,13,20H2,1H3
InChIKeyGBBYAJZQJFFTIS-UHFFFAOYSA-N
MW279.39 g/mol
LogP3.40
Rot. Bonds6

About 2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile

2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile (PubChem CID 102623928) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile
PubChem CID102623928
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile
SMILESCN(CCCc1ccccc1)c1ccc(N)c(CC#N)c1
InChIInChI=1S/C18H21N3/c1-21(13-5-8-15-6-3-2-4-7-15)17-9-10-18(20)16(14-17)11-12-19/h2-4,6-7,9-10,14H,5,8,11,13,20H2,1H3
InChIKeyGBBYAJZQJFFTIS-UHFFFAOYSA-N
XLogP3.40
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile?
The IUPAC name of 2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile (CID 102623928) is 2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile.
What is the SMILES notation for 2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile?
The canonical SMILES for 2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile is CN(CCCc1ccccc1)c1ccc(N)c(CC#N)c1.
What is the InChIKey of 2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile?
The InChIKey is GBBYAJZQJFFTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c1-21(13-5-8-15-6-3-2-4-7-15)17-9-10-18(20)16(14-17)11-12-19/h2-4,6-7,9-10,14H,5,8,11,13,20H2,1H3.
What are the key properties of 2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile?
2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile has a molecular weight of 279.39 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-amino-5-[methyl(3-phenylpropyl)amino]phenyl]acetonitrile is sourced from PubChem (CID 102623928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).