(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride

C10H14BrCl2NO — CID 171223329

IUPAC(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCCO)c1cc(Cl)ccc1Br
InChIInChI=1S/C10H13BrClNO.ClH/c11-9-4-3-7(12)6-8(9)10(13)2-1-5-14;/h3-4,6,10,14H,1-2,5,13H2;1H/t10-;/m0./s1
InChIKeyQBLLUEMUKGZYPA-PPHPATTJSA-N
MW315.04 g/mol
LogP3.30
Rot. Bonds4

About (4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride

(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride (PubChem CID 171223329) has the molecular formula C10H14BrCl2NO and a molecular weight of 315.04 g/mol. Its IUPAC name is (4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride.

Molecular Properties

Compound Name(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride
PubChem CID171223329
Molecular FormulaC10H14BrCl2NO
Molecular Weight315.04 g/mol
Exact Mass312.96
IUPAC Name(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride
SMILESCl.N[C@@H](CCCO)c1cc(Cl)ccc1Br
InChIInChI=1S/C10H13BrClNO.ClH/c11-9-4-3-7(12)6-8(9)10(13)2-1-5-14;/h3-4,6,10,14H,1-2,5,13H2;1H/t10-;/m0./s1
InChIKeyQBLLUEMUKGZYPA-PPHPATTJSA-N
XLogP3.30
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.04
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(2-bromo-5-chlorophenyl)propane-1,3-diamine;hydrochloride
CID 171223288
(2S)-2-amino-2-(2-bromo-5-chlorophenyl)ethanol;hydrochloride
CID 171203752
2-[(1S)-1-amino-4-hydroxybutyl]-4-chlorophenol
CID 171217158
(4S)-4-amino-4-(2,4-dichlorophenyl)butan-1-ol;hydrochloride
CID 171232170
(4S)-4-amino-4-(2-bromophenyl)butan-1-ol;hydrochloride
CID 171217585
(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226799
(1R)-1-(2-bromo-5-chlorophenyl)but-3-en-1-amine;hydrochloride
CID 171203724
(1S)-1-(2-bromo-4-chlorophenyl)butane-1,4-diamine;hydrochloride
CID 171223334
(4S)-4-amino-4-(5-chloro-2-nitrophenyl)butan-1-ol
CID 171225999
(3R)-3-amino-3-(2,5-dibromophenyl)propan-1-ol
CID 131090689
(1R)-1-(2-bromo-5-chlorophenyl)-3,3,3-trifluoropropan-1-amine
CID 131294993
3-[(1R)-1-amino-3-hydroxypropyl]-4-bromophenol
CID 131075568

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride?
The IUPAC name of (4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride (CID 171223329) is (4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride.
What is the SMILES notation for (4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride?
The canonical SMILES for (4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride is Cl.N[C@@H](CCCO)c1cc(Cl)ccc1Br.
What is the InChIKey of (4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride?
The InChIKey is QBLLUEMUKGZYPA-PPHPATTJSA-N. The full InChI is InChI=1S/C10H13BrClNO.ClH/c11-9-4-3-7(12)6-8(9)10(13)2-1-5-14;/h3-4,6,10,14H,1-2,5,13H2;1H/t10-;/m0./s1.
What are the key properties of (4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride?
(4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride has a molecular weight of 315.04 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-4-(2-bromo-5-chlorophenyl)butan-1-ol;hydrochloride is sourced from PubChem (CID 171223329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).