(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol

C18H21BrClNO2 — CID 40726356

IUPAC(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C18H21BrClNO2/c1-2-16(11-22)21-10-14-9-15(19)7-8-18(14)23-12-13-5-3-4-6-17(13)20/h3-9,16,21-22H,2,10-12H2,1H3/t16-/m0/s1
InChIKeyLBZSWYDOLDHCDW-INIZCTEOSA-N
MW398.73 g/mol
LogP4.54
Rot. Bonds8

About (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol

(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol (PubChem CID 40726356) has the molecular formula C18H21BrClNO2 and a molecular weight of 398.73 g/mol. Its IUPAC name is (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
PubChem CID40726356
Molecular FormulaC18H21BrClNO2
Molecular Weight398.73 g/mol
Exact Mass397.04
IUPAC Name(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
SMILESCC[C@@H](CO)NCc1cc(Br)ccc1OCc1ccccc1Cl
InChIInChI=1S/C18H21BrClNO2/c1-2-16(11-22)21-10-14-9-15(19)7-8-18(14)23-12-13-5-3-4-6-17(13)20/h3-9,16,21-22H,2,10-12H2,1H3/t16-/m0/s1
InChIKeyLBZSWYDOLDHCDW-INIZCTEOSA-N
XLogP4.54
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.73
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol with MolForge

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Related Compounds

(2R)-2-[[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 51993805
(2R)-2-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 40727200
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-2-amine;hydrochloride
CID 17155854
2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66527672
2-[[2-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 66530649
(2S)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]butan-1-ol
CID 104980972
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]hexan-1-amine
CID 4716815
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]butan-1-ol
CID 4716038
2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol
CID 4716036
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-chloroaniline
CID 126184009
2-[(5-bromo-2-propoxyphenyl)methylamino]propane-1,3-diol
CID 65312603

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
The IUPAC name of (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol (CID 40726356) is (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol.
What is the SMILES notation for (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
The canonical SMILES for (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol is CC[C@@H](CO)NCc1cc(Br)ccc1OCc1ccccc1Cl.
What is the InChIKey of (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
The InChIKey is LBZSWYDOLDHCDW-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21BrClNO2/c1-2-16(11-22)21-10-14-9-15(19)7-8-18(14)23-12-13-5-3-4-6-17(13)20/h3-9,16,21-22H,2,10-12H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol?
(2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol has a molecular weight of 398.73 g/mol, XLogP of 4.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 40726356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).