(1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol

C17H20BrNO — CID 78944645

IUPAC(1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol
SMILESCCN(c1ccccc1C)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C17H20BrNO/c1-4-19(16-8-6-5-7-12(16)2)17-10-9-14(13(3)20)11-15(17)18/h5-11,13,20H,4H2,1-3H3/t13-/m0/s1
InChIKeyKMWCMSSSVWYMHM-ZDUSSCGKSA-N
MW334.26 g/mol
LogP4.97
Rot. Bonds4

About (1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol

(1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol (PubChem CID 78944645) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol
PubChem CID78944645
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name(1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol
SMILESCCN(c1ccccc1C)c1ccc([C@H](C)O)cc1Br
InChIInChI=1S/C17H20BrNO/c1-4-19(16-8-6-5-7-12(16)2)17-10-9-14(13(3)20)11-15(17)18/h5-11,13,20H,4H2,1-3H3/t13-/m0/s1
InChIKeyKMWCMSSSVWYMHM-ZDUSSCGKSA-N
XLogP4.97
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[3-chloro-4-(N-ethyl-2-methylanilino)phenyl]ethanol
CID 78944650
(1R)-1-[3-bromo-4-(N-ethylanilino)phenyl]ethanol
CID 55185186
1-[3-bromo-4-(N,2-dimethylanilino)phenyl]ethanol
CID 62912702
(1S)-1-[3-bromo-4-(N,2-dimethylanilino)phenyl]ethanol
CID 78940882
(1S)-1-[3-bromo-4-(diethylamino)phenyl]ethanol
CID 78939147
1-[4-bromo-2-(N-ethyl-2-methylanilino)phenyl]ethanol
CID 82969724
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
1-[4-[benzyl(ethyl)amino]-3-bromophenyl]ethanol
CID 62909702
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]propan-1-ol
CID 104552647
(1R)-1-[3-bromo-4-(N-methylanilino)phenyl]ethanol
CID 63371697
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
1-[3-bromo-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63541259

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol (CID 78944645) is (1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol is CCN(c1ccccc1C)c1ccc([C@H](C)O)cc1Br.
What is the InChIKey of (1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol?
The InChIKey is KMWCMSSSVWYMHM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-4-19(16-8-6-5-7-12(16)2)17-10-9-14(13(3)20)11-15(17)18/h5-11,13,20H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol?
(1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol has a molecular weight of 334.26 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-(N-ethyl-2-methylanilino)phenyl]ethanol is sourced from PubChem (CID 78944645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).