2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile

C12H15ClN2O2 — CID 65026803

IUPAC2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
SMILESCOc1ccc(C(C#N)NCCCO)cc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-17-12-4-3-9(7-10(12)13)11(8-14)15-5-2-6-16/h3-4,7,11,15-16H,2,5-6H2,1H3
InChIKeyZSXBKCUWMBQIEJ-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.89
Rot. Bonds6

About 2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile

2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile (PubChem CID 65026803) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile.

Molecular Properties

Compound Name2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
PubChem CID65026803
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
SMILESCOc1ccc(C(C#N)NCCCO)cc1Cl
InChIInChI=1S/C12H15ClN2O2/c1-17-12-4-3-9(7-10(12)13)11(8-14)15-5-2-6-16/h3-4,7,11,15-16H,2,5-6H2,1H3
InChIKeyZSXBKCUWMBQIEJ-UHFFFAOYSA-N
XLogP1.89
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethylamino)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 62587499
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile
CID 62586256
2-(3-hydroxypropylamino)-2-(6-methoxy-3-pyridinyl)acetonitrile
CID 114937375
2-(3,4-dimethoxyphenyl)-2-(3-ethoxypropylamino)acetonitrile
CID 84817434
2-(3-chloro-4-methoxyphenyl)-2-(4-methoxyanilino)acetonitrile
CID 65026574
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
5-[cyano-(3-hydroxypropylamino)methyl]-2-fluorobenzonitrile
CID 114018008
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586070
2-(3-hydroxypropylamino)-2-(6-methyl-3-pyridinyl)acetonitrile
CID 104822479
2-(4-hydroxy-3-methoxyphenyl)-2-(3-methylbutylamino)acetonitrile
CID 84817786

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile?
The IUPAC name of 2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile (CID 65026803) is 2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile.
What is the SMILES notation for 2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile?
The canonical SMILES for 2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile is COc1ccc(C(C#N)NCCCO)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile?
The InChIKey is ZSXBKCUWMBQIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-17-12-4-3-9(7-10(12)13)11(8-14)15-5-2-6-16/h3-4,7,11,15-16H,2,5-6H2,1H3.
What are the key properties of 2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile?
2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile has a molecular weight of 254.72 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile is sourced from PubChem (CID 65026803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).