3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile

C16H23ClN2O — CID 142099016

IUPAC3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile
SMILESCCCCCCN(CCC#N)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C16H23ClN2O/c1-2-3-4-5-10-19(11-6-9-18)13-14-7-8-16(20)15(17)12-14/h7-8,12,20H,2-6,10-11,13H2,1H3
InChIKeyZHYHCMNAWOBKAX-UHFFFAOYSA-N
MW294.83 g/mol
LogP4.34
Rot. Bonds9

About 3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile

3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile (PubChem CID 142099016) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile.

Molecular Properties

Compound Name3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile
PubChem CID142099016
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile
SMILESCCCCCCN(CCC#N)Cc1ccc(O)c(Cl)c1
InChIInChI=1S/C16H23ClN2O/c1-2-3-4-5-10-19(11-6-9-18)13-14-7-8-16(20)15(17)12-14/h7-8,12,20H,2-6,10-11,13H2,1H3
InChIKeyZHYHCMNAWOBKAX-UHFFFAOYSA-N
XLogP4.34
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile?
The IUPAC name of 3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile (CID 142099016) is 3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile.
What is the SMILES notation for 3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile?
The canonical SMILES for 3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile is CCCCCCN(CCC#N)Cc1ccc(O)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile?
The InChIKey is ZHYHCMNAWOBKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-2-3-4-5-10-19(11-6-9-18)13-14-7-8-16(20)15(17)12-14/h7-8,12,20H,2-6,10-11,13H2,1H3.
What are the key properties of 3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile?
3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile has a molecular weight of 294.83 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile is sourced from PubChem (CID 142099016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).