2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile

C14H20N2O4 — CID 62586256

IUPAC2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(OC)c(C(C#N)NCCCO)c(OC)c1
InChIInChI=1S/C14H20N2O4/c1-18-10-7-12(19-2)14(13(8-10)20-3)11(9-15)16-5-4-6-17/h7-8,11,16-17H,4-6H2,1-3H3
InChIKeyTXTDBNYHZMEWCG-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.25
Rot. Bonds8

About 2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile

2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile (PubChem CID 62586256) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile
PubChem CID62586256
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile
SMILESCOc1cc(OC)c(C(C#N)NCCCO)c(OC)c1
InChIInChI=1S/C14H20N2O4/c1-18-10-7-12(19-2)14(13(8-10)20-3)11(9-15)16-5-4-6-17/h7-8,11,16-17H,4-6H2,1-3H3
InChIKeyTXTDBNYHZMEWCG-UHFFFAOYSA-N
XLogP1.25
TPSA83.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 65026803
2-(2-hydroxyethylamino)-2-(4-hydroxy-3-methoxyphenyl)acetonitrile
CID 62586957
(4R)-4-amino-4-(2,4,6-trimethoxyphenyl)butan-1-ol
CID 171201068
(2R)-2-[3-[[(S)-cyano-(4-methoxyphenyl)methyl]amino]propylamino]-2-(4-methoxyphenyl)acetonitrile
CID 92533323
2-(3-hydroxypropylamino)-2-(6-methoxy-3-pyridinyl)acetonitrile
CID 114937375
2-amino-2-(2,4,6-trimethoxyphenyl)acetonitrile
CID 43344273
2-(2-ethoxyphenyl)-2-(3-hydroxypropylamino)acetonitrile
CID 62586976
2-(2-hydroxyethylamino)-2-(4-methoxy-3-methylphenyl)acetonitrile
CID 62587499
2-[(1S)-1-amino-4-hydroxybutyl]-3,5-dimethoxyphenol;hydrochloride
CID 171226703
2-(3-hydroxypropylamino)-2-(3-phenoxyphenyl)acetonitrile
CID 62585886
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
3-(dimethylamino)-3-(2,4,6-trimethoxyphenyl)propanenitrile
CID 116909948

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile?
The IUPAC name of 2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile (CID 62586256) is 2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile.
What is the SMILES notation for 2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile?
The canonical SMILES for 2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile is COc1cc(OC)c(C(C#N)NCCCO)c(OC)c1.
What is the InChIKey of 2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile?
The InChIKey is TXTDBNYHZMEWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-18-10-7-12(19-2)14(13(8-10)20-3)11(9-15)16-5-4-6-17/h7-8,11,16-17H,4-6H2,1-3H3.
What are the key properties of 2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile?
2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile has a molecular weight of 280.32 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxypropylamino)-2-(2,4,6-trimethoxyphenyl)acetonitrile is sourced from PubChem (CID 62586256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).