2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile

C19H22N2 — CID 125496428

IUPAC2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile
SMILESCC(C)(N)CCc1cccc(CC#N)c1-c1ccccc1
InChIInChI=1S/C19H22N2/c1-19(2,21)13-11-16-9-6-10-17(12-14-20)18(16)15-7-4-3-5-8-15/h3-10H,11-13,21H2,1-2H3
InChIKeyJDYLPGPNVTWMNK-UHFFFAOYSA-N
MW278.40 g/mol
LogP4.09
Rot. Bonds5

About 2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile

2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile (PubChem CID 125496428) has the molecular formula C19H22N2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile
PubChem CID125496428
Molecular FormulaC19H22N2
Molecular Weight278.40 g/mol
Exact Mass278.18
IUPAC Name2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile
SMILESCC(C)(N)CCc1cccc(CC#N)c1-c1ccccc1
InChIInChI=1S/C19H22N2/c1-19(2,21)13-11-16-9-6-10-17(12-14-20)18(16)15-7-4-3-5-8-15/h3-10H,11-13,21H2,1-2H3
InChIKeyJDYLPGPNVTWMNK-UHFFFAOYSA-N
XLogP4.09
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile?
The IUPAC name of 2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile (CID 125496428) is 2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile.
What is the SMILES notation for 2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile?
The canonical SMILES for 2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile is CC(C)(N)CCc1cccc(CC#N)c1-c1ccccc1.
What is the InChIKey of 2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile?
The InChIKey is JDYLPGPNVTWMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2/c1-19(2,21)13-11-16-9-6-10-17(12-14-20)18(16)15-7-4-3-5-8-15/h3-10H,11-13,21H2,1-2H3.
What are the key properties of 2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile?
2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile has a molecular weight of 278.40 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-amino-3-methylbutyl)-2-phenylphenyl]acetonitrile is sourced from PubChem (CID 125496428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).