2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile

C16H24N2O2 — CID 541654

IUPAC2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile
SMILESCCCC(C#N)(CCCNC)c1ccc(O)c(OC)c1
InChIInChI=1S/C16H24N2O2/c1-4-8-16(12-17,9-5-10-18-2)13-6-7-14(19)15(11-13)20-3/h6-7,11,18-19H,4-5,8-10H2,1-3H3
InChIKeyDCHBSBBCLWRMLB-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.96
Rot. Bonds8

About 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile

2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile (PubChem CID 541654) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile.

Molecular Properties

Compound Name2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile
PubChem CID541654
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile
SMILESCCCC(C#N)(CCCNC)c1ccc(O)c(OC)c1
InChIInChI=1S/C16H24N2O2/c1-4-8-16(12-17,9-5-10-18-2)13-6-7-14(19)15(11-13)20-3/h6-7,11,18-19H,4-5,8-10H2,1-3H3
InChIKeyDCHBSBBCLWRMLB-UHFFFAOYSA-N
XLogP2.96
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(2S)-6-cyano-1,6-bis(3,4-dimethoxyphenyl)nonan-2-yl]carbamate
CID 152761289
4-[3-(4-hydroxy-3-methoxyphenyl)pentan-3-yl]-2-methoxyphenol
CID 118523796
4-[2-(ethylamino)propan-2-yl]-2-methoxyphenol
CID 163597748
2-(4-hydroxy-3-methoxyphenyl)-2-(propylamino)acetonitrile
CID 43115252
2-methoxy-4-[2,3,3-tris(4-hydroxy-3-methoxyphenyl)butan-2-yl]phenol
CID 141133714
2-(3,4,5-trimethoxyphenyl)-2-[(3,4,5-trimethoxyphenyl)methyl]pentanenitrile
CID 172750472
(2S)-2-(3,4-dimethoxyphenyl)-2-[3-[3-(3,4-dimethoxyphenyl)propylamino]propyl]pent-4-enenitrile
CID 139909928
4-butoxy-2-methoxyphenol
CID 53249740
(2R,6R)-6-amino-2,8-bis(3,4-dimethoxyphenyl)-2-ethyloctanenitrile
CID 94865428
4-(2-fluoropropan-2-yl)-2-methoxyphenol
CID 84659603
2-phenyl-2-propylpentanenitrile
CID 12754193
2-(3,4-dimethoxyphenyl)-5-(nonylamino)-2-propan-2-ylpentanenitrile
CID 70066338

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile?
The IUPAC name of 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile (CID 541654) is 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile.
What is the SMILES notation for 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile?
The canonical SMILES for 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile is CCCC(C#N)(CCCNC)c1ccc(O)c(OC)c1.
What is the InChIKey of 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile?
The InChIKey is DCHBSBBCLWRMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-4-8-16(12-17,9-5-10-18-2)13-6-7-14(19)15(11-13)20-3/h6-7,11,18-19H,4-5,8-10H2,1-3H3.
What are the key properties of 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile?
2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile has a molecular weight of 276.38 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxy-3-methoxyphenyl)-5-(methylamino)-2-propylpentanenitrile is sourced from PubChem (CID 541654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).