2-(methylaminomethyl)-4-phenylbutanenitrile

C12H16N2 — CID 129015746

IUPAC2-(methylaminomethyl)-4-phenylbutanenitrile
SMILESCNCC(C#N)CCc1ccccc1
InChIInChI=1S/C12H16N2/c1-14-10-12(9-13)8-7-11-5-3-2-4-6-11/h2-6,12,14H,7-8,10H2,1H3
InChIKeyRHCROVZKQCBGCS-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.98
Rot. Bonds5

About 2-(methylaminomethyl)-4-phenylbutanenitrile

2-(methylaminomethyl)-4-phenylbutanenitrile (PubChem CID 129015746) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 2-(methylaminomethyl)-4-phenylbutanenitrile.

Molecular Properties

Compound Name2-(methylaminomethyl)-4-phenylbutanenitrile
PubChem CID129015746
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name2-(methylaminomethyl)-4-phenylbutanenitrile
SMILESCNCC(C#N)CCc1ccccc1
InChIInChI=1S/C12H16N2/c1-14-10-12(9-13)8-7-11-5-3-2-4-6-11/h2-6,12,14H,7-8,10H2,1H3
InChIKeyRHCROVZKQCBGCS-UHFFFAOYSA-N
XLogP1.98
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(methoxymethyl)-4-phenylbutanenitrile
CID 134862726
(2S)-N,2-dimethyl-4-phenylbutan-1-amine
CID 134172295
(2S)-4-phenyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]butanenitrile
CID 146168343
2-amino-4-phenylbutanenitrile
CID 11159479
N-methyl-1,5-diphenylpentan-3-amine
CID 10586995
(3S)-3-chloro-5-phenylpentanenitrile
CID 122393568
2-fluoro-N-methyl-5-phenylpentan-1-amine;hydrochloride
CID 122239963
(2S)-2-cyano-3,3-dimethyl-N-[(2S)-4-phenylbutan-2-yl]butanamide
CID 100971600
N-methyl-1-[4-(2-phenylethyl)phenyl]methanamine
CID 21395132
(1R)-1-(methylamino)-3-phenylpropan-1-ol
CID 67675162
(2R)-1-N-methyl-3-phenylpropane-1,2-diamine
CID 54262187
2-(2,6-dichlorophenyl)-4-phenylbutanenitrile
CID 82137101

Frequently Asked Questions

What is the IUPAC name of 2-(methylaminomethyl)-4-phenylbutanenitrile?
The IUPAC name of 2-(methylaminomethyl)-4-phenylbutanenitrile (CID 129015746) is 2-(methylaminomethyl)-4-phenylbutanenitrile.
What is the SMILES notation for 2-(methylaminomethyl)-4-phenylbutanenitrile?
The canonical SMILES for 2-(methylaminomethyl)-4-phenylbutanenitrile is CNCC(C#N)CCc1ccccc1.
What is the InChIKey of 2-(methylaminomethyl)-4-phenylbutanenitrile?
The InChIKey is RHCROVZKQCBGCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-14-10-12(9-13)8-7-11-5-3-2-4-6-11/h2-6,12,14H,7-8,10H2,1H3.
What are the key properties of 2-(methylaminomethyl)-4-phenylbutanenitrile?
2-(methylaminomethyl)-4-phenylbutanenitrile has a molecular weight of 188.27 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-4-phenylbutanenitrile is sourced from PubChem (CID 129015746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).