1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol

C17H20BrNO — CID 62909702

IUPAC1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
SMILESCCN(Cc1ccccc1)c1ccc(C(C)O)cc1Br
InChIInChI=1S/C17H20BrNO/c1-3-19(12-14-7-5-4-6-8-14)17-10-9-15(13(2)20)11-16(17)18/h4-11,13,20H,3,12H2,1-2H3
InChIKeyOBFUOOPOMHHOTK-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.53
Rot. Bonds5

About 1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol

1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol (PubChem CID 62909702) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol.

Molecular Properties

Compound Name1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
PubChem CID62909702
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
SMILESCCN(Cc1ccccc1)c1ccc(C(C)O)cc1Br
InChIInChI=1S/C17H20BrNO/c1-3-19(12-14-7-5-4-6-8-14)17-10-9-15(13(2)20)11-16(17)18/h4-11,13,20H,3,12H2,1-2H3
InChIKeyOBFUOOPOMHHOTK-UHFFFAOYSA-N
XLogP4.53
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol
CID 63540623
(1R)-1-[3-bromo-4-(N-ethylanilino)phenyl]ethanol
CID 55185186
(1S)-1-[3-bromo-4-[ethyl(furan-2-ylmethyl)amino]phenyl]ethanol
CID 78940037
(1R)-1-[3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940163
1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63541259
(1R)-1-[3-bromo-4-[methyl(2-phenylethyl)amino]phenyl]ethanol
CID 65485907
(1R)-1-[3-bromo-4-(N-methylanilino)phenyl]ethanol
CID 63371697
2-[2-bromo-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940265
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
(1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol
CID 78944645

Frequently Asked Questions

What is the IUPAC name of 1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol?
The IUPAC name of 1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol (CID 62909702) is 1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol.
What is the SMILES notation for 1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol?
The canonical SMILES for 1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol is CCN(Cc1ccccc1)c1ccc(C(C)O)cc1Br.
What is the InChIKey of 1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol?
The InChIKey is OBFUOOPOMHHOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-3-19(12-14-7-5-4-6-8-14)17-10-9-15(13(2)20)11-16(17)18/h4-11,13,20H,3,12H2,1-2H3.
What are the key properties of 1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol?
1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol has a molecular weight of 334.26 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol is sourced from PubChem (CID 62909702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).