(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol

C11H15BrClNO — CID 97357963

IUPAC(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol
SMILESC[C@H](O)CCNCc1ccc(Cl)cc1Br
InChIInChI=1S/C11H15BrClNO/c1-8(15)4-5-14-7-9-2-3-10(13)6-11(9)12/h2-3,6,8,14-15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyYHPXGSYILFHQIG-QMMMGPOBSA-N
MW292.60 g/mol
LogP2.96
Rot. Bonds5

About (2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol

(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol (PubChem CID 97357963) has the molecular formula C11H15BrClNO and a molecular weight of 292.60 g/mol. Its IUPAC name is (2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol
PubChem CID97357963
Molecular FormulaC11H15BrClNO
Molecular Weight292.60 g/mol
Exact Mass291.00
IUPAC Name(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol
SMILESC[C@H](O)CCNCc1ccc(Cl)cc1Br
InChIInChI=1S/C11H15BrClNO/c1-8(15)4-5-14-7-9-2-3-10(13)6-11(9)12/h2-3,6,8,14-15H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyYHPXGSYILFHQIG-QMMMGPOBSA-N
XLogP2.96
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
CID 115324662
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
N-[(2-bromo-4-chlorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81495683
4-[(2-chloro-4-methylphenyl)methylamino]butan-2-ol
CID 106862742
N-[(2-bromo-4-chlorophenyl)methyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 114139769
4-[(2-chloro-4-fluorophenyl)methylamino]butan-2-ol
CID 64913736
6-[(2-bromo-4-chlorophenyl)methylamino]hexan-1-ol
CID 103924152
N-[(2-bromo-4-chlorophenyl)methyl]-3-fluoropropan-1-amine
CID 115742344
(3R)-3-[(2-bromo-4-chlorophenyl)methylamino]butan-1-ol
CID 103854651
N'-[(2-bromo-4-chlorophenyl)methyl]-N-(2-methoxyethyl)ethane-1,2-diamine
CID 107987659
2-[2-[(2-bromo-4-chlorophenyl)methylamino]ethoxy]ethanol
CID 81496345
1-(2-bromo-4-chlorophenyl)-N-[(2R)-2-hydroxypropyl]methanesulfonamide
CID 86783821

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol?
The IUPAC name of (2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol (CID 97357963) is (2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol.
What is the SMILES notation for (2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol?
The canonical SMILES for (2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol is C[C@H](O)CCNCc1ccc(Cl)cc1Br.
What is the InChIKey of (2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol?
The InChIKey is YHPXGSYILFHQIG-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15BrClNO/c1-8(15)4-5-14-7-9-2-3-10(13)6-11(9)12/h2-3,6,8,14-15H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of (2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol?
(2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol has a molecular weight of 292.60 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2-bromo-4-chlorophenyl)methylamino]butan-2-ol is sourced from PubChem (CID 97357963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).