(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol

C14H22BrNO2 — CID 82950797

IUPAC(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
SMILESCOCCN(c1ccc([C@H](C)O)cc1Br)C(C)C
InChIInChI=1S/C14H22BrNO2/c1-10(2)16(7-8-18-4)14-6-5-12(11(3)17)9-13(14)15/h5-6,9-11,17H,7-8H2,1-4H3/t11-/m0/s1
InChIKeyWGIWCQQWTHWREF-NSHDSACASA-N
MW316.24 g/mol
LogP3.36
Rot. Bonds6

About (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol

(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol (PubChem CID 82950797) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
PubChem CID82950797
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
SMILESCOCCN(c1ccc([C@H](C)O)cc1Br)C(C)C
InChIInChI=1S/C14H22BrNO2/c1-10(2)16(7-8-18-4)14-6-5-12(11(3)17)9-13(14)15/h5-6,9-11,17H,7-8H2,1-4H3/t11-/m0/s1
InChIKeyWGIWCQQWTHWREF-NSHDSACASA-N
XLogP3.36
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol 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

(1R)-1-[3-bromo-4-[butan-2-yl(2-methoxyethyl)amino]phenyl]ethanol
CID 63372750
(1R)-1-[3-bromo-4-[ethyl(propan-2-yl)amino]phenyl]ethanol
CID 63370802
1-[3-chloro-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950972
1-[3-bromo-4-[2-methoxyethyl(2-methylpropyl)amino]phenyl]ethanol
CID 62908872
1-[3-bromo-4-[2-hydroxyethyl(2-methoxyethyl)amino]phenyl]ethanol
CID 113467856
1-[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 62909901
(1S)-1-[4-[2-methoxyethyl(propan-2-yl)amino]-3-nitrophenyl]ethanol
CID 82951161
3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]benzonitrile
CID 82948890
(1R)-1-[4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82951638
(1R)-1-[4-[butan-2-yl(2-methoxyethyl)amino]-3-fluorophenyl]ethanol
CID 78940624
(1R)-1-[4-[benzyl(propan-2-yl)amino]-3-bromophenyl]ethanol
CID 63540623
(1S)-1-[3-fluoro-4-[2-methoxyethyl(pentan-3-yl)amino]phenyl]ethanol
CID 78940650

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol (CID 82950797) is (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol is COCCN(c1ccc([C@H](C)O)cc1Br)C(C)C.
What is the InChIKey of (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol?
The InChIKey is WGIWCQQWTHWREF-NSHDSACASA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-10(2)16(7-8-18-4)14-6-5-12(11(3)17)9-13(14)15/h5-6,9-11,17H,7-8H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol?
(1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol has a molecular weight of 316.24 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol is sourced from PubChem (CID 82950797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).