(1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol

C17H20BrNO3 — CID 129390967

IUPAC(1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol
SMILESCOc1ccc([C@H](O)CNCc2ccccc2Br)cc1OC
InChIInChI=1S/C17H20BrNO3/c1-21-16-8-7-12(9-17(16)22-2)15(20)11-19-10-13-5-3-4-6-14(13)18/h3-9,15,19-20H,10-11H2,1-2H3/t15-/m1/s1
InChIKeyYVUXRNIUGKNHAP-OAHLLOKOSA-N
MW366.26 g/mol
LogP3.29
Rot. Bonds7

About (1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol

(1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol (PubChem CID 129390967) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is (1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol.

Molecular Properties

Compound Name(1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol
PubChem CID129390967
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Name(1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol
SMILESCOc1ccc([C@H](O)CNCc2ccccc2Br)cc1OC
InChIInChI=1S/C17H20BrNO3/c1-21-16-8-7-12(9-17(16)22-2)15(20)11-19-10-13-5-3-4-6-14(13)18/h3-9,15,19-20H,10-11H2,1-2H3/t15-/m1/s1
InChIKeyYVUXRNIUGKNHAP-OAHLLOKOSA-N
XLogP3.29
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethoxyphenyl)-2-[(2-methylphenyl)methylamino]ethanol
CID 10851837
4-[[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]methyl]benzene-1,3-diol
CID 10687095
1-(3-bromophenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 23647926
1-(3-fluorophenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 60896885
1-(4-fluoro-3-methylphenyl)-2-[(2-methoxyphenyl)methylamino]ethanol
CID 82315000
2-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methylamino]-1-phenylethanol
CID 66534458
2-(2-bromophenyl)-1-(3-methoxy-4-methylphenyl)ethanol
CID 114977277
N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 2163807
1-[(2-bromophenyl)methylamino]butan-2-ol
CID 61401914
2-(2-bromophenyl)-1-(3-chloro-4-methoxyphenyl)ethanol
CID 65026534
(1S)-2-[(2-methoxyphenyl)methylamino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 46893460
1-(4-bromo-3-methoxyphenyl)-2-(methylamino)ethanol
CID 83734466

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol?
The IUPAC name of (1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol (CID 129390967) is (1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol.
What is the SMILES notation for (1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol?
The canonical SMILES for (1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol is COc1ccc([C@H](O)CNCc2ccccc2Br)cc1OC.
What is the InChIKey of (1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol?
The InChIKey is YVUXRNIUGKNHAP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-21-16-8-7-12(9-17(16)22-2)15(20)11-19-10-13-5-3-4-6-14(13)18/h3-9,15,19-20H,10-11H2,1-2H3/t15-/m1/s1.
What are the key properties of (1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol?
(1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol has a molecular weight of 366.26 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(2-bromophenyl)methylamino]-1-(3,4-dimethoxyphenyl)ethanol is sourced from PubChem (CID 129390967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).