2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol

C19H21NO2 — CID 146163408

IUPAC2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol
SMILESCOc1ccc(C#CCN(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO2/c1-22-19-11-9-17(10-12-19)8-5-13-20(14-15-21)16-18-6-3-2-4-7-18/h2-4,6-7,9-12,21H,13-16H2,1H3
InChIKeyDVJJMOXJSOMAPW-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.54
Rot. Bonds6

About 2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol

2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol (PubChem CID 146163408) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol.

Molecular Properties

Compound Name2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol
PubChem CID146163408
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol
SMILESCOc1ccc(C#CCN(CCO)Cc2ccccc2)cc1
InChIInChI=1S/C19H21NO2/c1-22-19-11-9-17(10-12-19)8-5-13-20(14-15-21)16-18-6-3-2-4-7-18/h2-4,6-7,9-12,21H,13-16H2,1H3
InChIKeyDVJJMOXJSOMAPW-UHFFFAOYSA-N
XLogP2.54
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methoxyethyl(3-phenylprop-2-ynyl)amino]ethanol
CID 113468027
1-[benzyl(2-hydroxyethyl)amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 21237741
N'-benzyl-N'-(3-phenylprop-2-ynyl)propane-1,3-diamine
CID 107366878
N-benzyl-N-[3-[4-[3-[benzyl(5-chloropentyl)amino]prop-1-ynyl]phenyl]prop-2-ynyl]-5-chloropentan-1-amine;dihydrochloride
CID 132930640
N-benzyl-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-yn-1-amine
CID 102502892
2-[benzyl(pent-3-ynyl)amino]ethanol
CID 104748242
2-[(3-methoxyphenyl)methyl-propylamino]ethanol
CID 60692004
[4-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]methanamine
CID 142934531
2-[2-(4-aminophenoxy)ethyl-benzylamino]ethanol
CID 62114756
1-[benzyl-[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]-3-(4-methoxyphenoxy)propan-2-ol
CID 132585802
2-[benzyl(propyl)amino]-N-[(4-methoxyphenyl)methyl]-N-methylacetamide
CID 78823618
2-[bis(2-hydroxyethyl)amino]ethanol;N,N-dimethyl-1-phenylmethanamine
CID 67016805

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol?
The IUPAC name of 2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol (CID 146163408) is 2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol.
What is the SMILES notation for 2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol?
The canonical SMILES for 2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol is COc1ccc(C#CCN(CCO)Cc2ccccc2)cc1.
What is the InChIKey of 2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol?
The InChIKey is DVJJMOXJSOMAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO2/c1-22-19-11-9-17(10-12-19)8-5-13-20(14-15-21)16-18-6-3-2-4-7-18/h2-4,6-7,9-12,21H,13-16H2,1H3.
What are the key properties of 2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol?
2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol has a molecular weight of 295.38 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[3-(4-methoxyphenyl)prop-2-ynyl]amino]ethanol is sourced from PubChem (CID 146163408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).