2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride

C20H28ClNO4 — CID 2987379

IUPAC2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
SMILESCCC(CO)NCc1ccc(OCC(O)c2ccccc2)c(OC)c1.Cl
InChIInChI=1S/C20H27NO4.ClH/c1-3-17(13-22)21-12-15-9-10-19(20(11-15)24-2)25-14-18(23)16-7-5-4-6-8-16;/h4-11,17-18,21-23H,3,12-14H2,1-2H3;1H
InChIKeyZQKWQTCQJZKVSR-UHFFFAOYSA-N
MW381.90 g/mol
LogP3.09
Rot. Bonds10

About 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride

2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride (PubChem CID 2987379) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
PubChem CID2987379
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Name2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
SMILESCCC(CO)NCc1ccc(OCC(O)c2ccccc2)c(OC)c1.Cl
InChIInChI=1S/C20H27NO4.ClH/c1-3-17(13-22)21-12-15-9-10-19(20(11-15)24-2)25-14-18(23)16-7-5-4-6-8-16;/h4-11,17-18,21-23H,3,12-14H2,1-2H3;1H
InChIKeyZQKWQTCQJZKVSR-UHFFFAOYSA-N
XLogP3.09
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride 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

2-[(4-ethoxy-3-methoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 2987537
(2S)-2-[(3,4-dimethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 23623616
[(2R)-1-hydroxybutan-2-yl]-[[4-[(2R)-2-hydroxy-2-phenylethoxy]-3-methoxyphenyl]methyl]azanium
CID 7379156
(2R)-2-[[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727233
2-[4-[(cyclopentylamino)methyl]-2-methoxyphenoxy]-1-phenylethanol
CID 2991831
2-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride
CID 17293782
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol;hydrochloride
CID 17292093
2-[[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]methylamino]butan-1-ol;hydrochloride
CID 17290099
(2S)-2-[(3-methoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 28724580
2-[1-(3,4-dimethoxyphenyl)butan-2-ylamino]-1-phenylethanol
CID 18628046
2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 4722284
(2S)-2-[(3,4-diethoxyphenyl)methylamino]butan-1-ol
CID 40726397

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride?
The IUPAC name of 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride (CID 2987379) is 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride.
What is the SMILES notation for 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride?
The canonical SMILES for 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride is CCC(CO)NCc1ccc(OCC(O)c2ccccc2)c(OC)c1.Cl.
What is the InChIKey of 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride?
The InChIKey is ZQKWQTCQJZKVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO4.ClH/c1-3-17(13-22)21-12-15-9-10-19(20(11-15)24-2)25-14-18(23)16-7-5-4-6-8-16;/h4-11,17-18,21-23H,3,12-14H2,1-2H3;1H.
What are the key properties of 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride?
2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 3.09, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-hydroxy-2-phenylethoxy)-3-methoxyphenyl]methylamino]butan-1-ol;hydrochloride is sourced from PubChem (CID 2987379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).