(3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile

C17H21NO — CID 125465886

IUPAC(3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile
SMILESN#CC[C@@H](O)Cc1ccc(C2=CCCCCC2)cc1
InChIInChI=1S/C17H21NO/c18-12-11-17(19)13-14-7-9-16(10-8-14)15-5-3-1-2-4-6-15/h5,7-10,17,19H,1-4,6,11,13H2/t17-/m1/s1
InChIKeyGLPFLBHZOIMRNT-QGZVFWFLSA-N
MW255.36 g/mol
LogP3.85
Rot. Bonds4

About (3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile

(3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile (PubChem CID 125465886) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is (3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile.

Molecular Properties

Compound Name(3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile
PubChem CID125465886
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name(3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile
SMILESN#CC[C@@H](O)Cc1ccc(C2=CCCCCC2)cc1
InChIInChI=1S/C17H21NO/c18-12-11-17(19)13-14-7-9-16(10-8-14)15-5-3-1-2-4-6-15/h5,7-10,17,19H,1-4,6,11,13H2/t17-/m1/s1
InChIKeyGLPFLBHZOIMRNT-QGZVFWFLSA-N
XLogP3.85
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-hydroxy-4-(4-methylphenyl)butanenitrile
CID 82074874
(3R)-4-[4-(4-chlorophenyl)phenyl]-3-hydroxybutanenitrile
CID 125477803
4-(4-tert-butylphenyl)-3-hydroxybutanenitrile
CID 82079041
1-[[4-(cyclohexen-1-yl)phenyl]methyl]cyclohexan-1-ol
CID 101241900
(3R)-3-hydroxy-4-(4-phenoxyphenyl)butanenitrile
CID 125466058
1-(4-phenylphenyl)cycloheptene
CID 58982123
1-[[[4-(cyclohexen-1-yl)phenyl]methylamino]methyl]cyclohexan-1-ol
CID 70303827
3-(cycloocten-1-yl)pentanenitrile
CID 154231567
1-(cyclodecen-1-yl)cyclodecene
CID 54296371
(1E)-1-[(1E)-cyclopentadecen-1-yl]cyclopentadecene
CID 139760940
2-[4-(cyclopenten-1-yl)phenyl]ethylsilane
CID 160586497
1-(cyclopenten-1-yl)cyclooctene
CID 91463872

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile?
The IUPAC name of (3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile (CID 125465886) is (3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile.
What is the SMILES notation for (3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile?
The canonical SMILES for (3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile is N#CC[C@@H](O)Cc1ccc(C2=CCCCCC2)cc1.
What is the InChIKey of (3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile?
The InChIKey is GLPFLBHZOIMRNT-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21NO/c18-12-11-17(19)13-14-7-9-16(10-8-14)15-5-3-1-2-4-6-15/h5,7-10,17,19H,1-4,6,11,13H2/t17-/m1/s1.
What are the key properties of (3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile?
(3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile has a molecular weight of 255.36 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(cyclohepten-1-yl)phenyl]-3-hydroxybutanenitrile is sourced from PubChem (CID 125465886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).