2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile

C12H16N2 — CID 55275678

IUPAC2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile
SMILESCC(C)[C@@H](N)c1cccc(CC#N)c1
InChIInChI=1S/C12H16N2/c1-9(2)12(14)11-5-3-4-10(8-11)6-7-13/h3-5,8-9,12H,6,14H2,1-2H3/t12-/m1/s1
InChIKeyPBJWDIIWUQAVDW-GFCCVEGCSA-N
MW188.27 g/mol
LogP2.41
Rot. Bonds3

About 2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile

2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile (PubChem CID 55275678) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile.

Molecular Properties

Compound Name2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile
PubChem CID55275678
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile
SMILESCC(C)[C@@H](N)c1cccc(CC#N)c1
InChIInChI=1S/C12H16N2/c1-9(2)12(14)11-5-3-4-10(8-11)6-7-13/h3-5,8-9,12H,6,14H2,1-2H3/t12-/m1/s1
InChIKeyPBJWDIIWUQAVDW-GFCCVEGCSA-N
XLogP2.41
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 84764629
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CID 55272972
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CID 130742207
2-amino-2-[3-(cyanomethyl)phenyl]acetic acid
CID 55272287
2-[3-(2-fluoropropylsulfanyl)phenyl]acetonitrile
CID 84677109
1-(3-ethylphenyl)-2,3-dimethylbutan-1-amine
CID 105018856
(1R)-2-methyl-1-(3-methylphenyl)propan-1-amine
CID 45072365
2-[3-(aminomethyl)phenyl]acetonitrile;hydrochloride
CID 162394423
2-[4-[3-(1-aminoethyl)phenoxy]phenyl]acetonitrile
CID 79170371
2-[3-(1-aminopropan-2-ylamino)phenyl]acetonitrile
CID 130704957
2-(3-iodophenyl)acetonitrile
CID 2759368
2-[3-[[benzyl(propan-2-yl)amino]methyl]phenyl]acetonitrile
CID 82135626

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile?
The IUPAC name of 2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile (CID 55275678) is 2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile.
What is the SMILES notation for 2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile?
The canonical SMILES for 2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile is CC(C)[C@@H](N)c1cccc(CC#N)c1.
What is the InChIKey of 2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile?
The InChIKey is PBJWDIIWUQAVDW-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H16N2/c1-9(2)12(14)11-5-3-4-10(8-11)6-7-13/h3-5,8-9,12H,6,14H2,1-2H3/t12-/m1/s1.
What are the key properties of 2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile?
2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile has a molecular weight of 188.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-amino-2-methylpropyl]phenyl]acetonitrile is sourced from PubChem (CID 55275678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).