2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile

C14H18ClNO — CID 54073223

IUPAC2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc([C@H](O)CCCCl)cc1
InChIInChI=1S/C14H18ClNO/c1-14(2,10-16)12-7-5-11(6-8-12)13(17)4-3-9-15/h5-8,13,17H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyMHXUIKMFAHUQKH-CYBMUJFWSA-N
MW251.76 g/mol
LogP3.54
Rot. Bonds5

About 2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile

2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile (PubChem CID 54073223) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile
PubChem CID54073223
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1ccc([C@H](O)CCCCl)cc1
InChIInChI=1S/C14H18ClNO/c1-14(2,10-16)12-7-5-11(6-8-12)13(17)4-3-9-15/h5-8,13,17H,3-4,9H2,1-2H3/t13-/m1/s1
InChIKeyMHXUIKMFAHUQKH-CYBMUJFWSA-N
XLogP3.54
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile (CID 54073223) is 2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1ccc([C@H](O)CCCCl)cc1.
What is the InChIKey of 2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile?
The InChIKey is MHXUIKMFAHUQKH-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-14(2,10-16)12-7-5-11(6-8-12)13(17)4-3-9-15/h5-8,13,17H,3-4,9H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile?
2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile has a molecular weight of 251.76 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1R)-4-chloro-1-hydroxybutyl]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 54073223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).