2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol

C25H28ClNO3 — CID 21450201

IUPAC2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol
SMILESCOc1ccc(CCN(Cc2ccccc2)CC(O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H28ClNO3/c1-29-24-13-8-19(16-25(24)30-2)14-15-27(17-20-6-4-3-5-7-20)18-23(28)21-9-11-22(26)12-10-21/h3-13,16,23,28H,14-15,17-18H2,1-2H3
InChIKeyRKNOEAMUSWFZHZ-UHFFFAOYSA-N
MW425.96 g/mol
LogP5.14
Rot. Bonds10

About 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol

2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol (PubChem CID 21450201) has the molecular formula C25H28ClNO3 and a molecular weight of 425.96 g/mol. Its IUPAC name is 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol.

Molecular Properties

Compound Name2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol
PubChem CID21450201
Molecular FormulaC25H28ClNO3
Molecular Weight425.96 g/mol
Exact Mass425.18
IUPAC Name2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol
SMILESCOc1ccc(CCN(Cc2ccccc2)CC(O)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C25H28ClNO3/c1-29-24-13-8-19(16-25(24)30-2)14-15-27(17-20-6-4-3-5-7-20)18-23(28)21-9-11-22(26)12-10-21/h3-13,16,23,28H,14-15,17-18H2,1-2H3
InChIKeyRKNOEAMUSWFZHZ-UHFFFAOYSA-N
XLogP5.14
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.96
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol 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

1-(3-chlorophenyl)-2-[3-(3,4-dimethoxyphenyl)propyl-[(3,4,5-trimethoxyphenyl)methyl]amino]ethanol
CID 173340110
(1R)-2-[benzyl-[2-(4-bromophenyl)ethyl]amino]-1-(3-chlorophenyl)ethanol
CID 24822638
(2R)-1-[(3,4-dimethoxyphenyl)methyl-(2-methoxyethyl)amino]-3-phenylpropan-2-ol
CID 93160858
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-hydroxy-2-(4-phenylmethoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 14456864
N-benzyl-N-[(4-chlorophenyl)methyl]-2-phenylethanamine
CID 4651725
N-benzyl-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 2845777
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405
(1R)-2-[benzyl-[2-[4-(4-methoxy-3-phenylanilino)phenyl]ethyl]amino]-1-[3-(hydroxymethyl)-4-phenylmethoxyphenyl]ethanol;molecular hydrogen
CID 160900654
1-[benzyl-[(3,4-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 46006860
N'-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N'-(2-phenylethyl)ethane-1,2-diamine
CID 120912637
(2S)-1-(4-chlorophenoxy)-3-[(3,4-dimethoxyphenyl)methyl-(3-methylbutyl)amino]propan-2-ol
CID 93161148
(1S)-2-[benzyl(ethyl)amino]-1-(3,4-dichlorophenyl)ethanol
CID 92856160

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol?
The IUPAC name of 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol (CID 21450201) is 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol.
What is the SMILES notation for 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol?
The canonical SMILES for 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol is COc1ccc(CCN(Cc2ccccc2)CC(O)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol?
The InChIKey is RKNOEAMUSWFZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClNO3/c1-29-24-13-8-19(16-25(24)30-2)14-15-27(17-20-6-4-3-5-7-20)18-23(28)21-9-11-22(26)12-10-21/h3-13,16,23,28H,14-15,17-18H2,1-2H3.
What are the key properties of 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol?
2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol has a molecular weight of 425.96 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-1-(4-chlorophenyl)ethanol is sourced from PubChem (CID 21450201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).