(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol

C17H19BrClNO2 — CID 29188023

IUPAC(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
SMILESC[C@H](O)CNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C17H19BrClNO2/c1-12(21)9-20-10-14-4-7-17(16(18)8-14)22-11-13-2-5-15(19)6-3-13/h2-8,12,20-21H,9-11H2,1H3/t12-/m0/s1
InChIKeyQJZOTYCBXFUJOQ-LBPRGKRZSA-N
MW384.70 g/mol
LogP4.15
Rot. Bonds7

About (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol

(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol (PubChem CID 29188023) has the molecular formula C17H19BrClNO2 and a molecular weight of 384.70 g/mol. Its IUPAC name is (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
PubChem CID29188023
Molecular FormulaC17H19BrClNO2
Molecular Weight384.70 g/mol
Exact Mass383.03
IUPAC Name(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
SMILESC[C@H](O)CNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C17H19BrClNO2/c1-12(21)9-20-10-14-4-7-17(16(18)8-14)22-11-13-2-5-15(19)6-3-13/h2-8,12,20-21H,9-11H2,1H3/t12-/m0/s1
InChIKeyQJZOTYCBXFUJOQ-LBPRGKRZSA-N
XLogP4.15
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.70
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol with MolForge

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Related Compounds

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017
(2R)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 40761793
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
1-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol;hydrochloride
CID 17290395
1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 17159735
1-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]propan-2-ol
CID 4719391
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 4716987
(2R)-1-[[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]propan-2-ol
CID 51432621
1-[(4-chlorophenyl)methylamino]propan-2-ol;hydrochloride
CID 17290383
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-3-ethoxypropan-1-amine;hydrochloride
CID 17056988
(2R)-1-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol
CID 29187953

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol?
The IUPAC name of (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol (CID 29188023) is (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol is C[C@H](O)CNCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol?
The InChIKey is QJZOTYCBXFUJOQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19BrClNO2/c1-12(21)9-20-10-14-4-7-17(16(18)8-14)22-11-13-2-5-15(19)6-3-13/h2-8,12,20-21H,9-11H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol?
(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol has a molecular weight of 384.70 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 29188023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).