(1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine

C9H12BrClN2 — CID 130968986

IUPAC(1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1ccnc(Cl)c1Br
InChIInChI=1S/C9H12BrClN2/c1-5(2)8(12)6-3-4-13-9(11)7(6)10/h3-5,8H,12H2,1-2H3/t8-/m0/s1
InChIKeyYFASJOIYNPVILE-QMMMGPOBSA-N
MW263.57 g/mol
LogP3.15
Rot. Bonds2

About (1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine

(1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine (PubChem CID 130968986) has the molecular formula C9H12BrClN2 and a molecular weight of 263.57 g/mol. Its IUPAC name is (1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine
PubChem CID130968986
Molecular FormulaC9H12BrClN2
Molecular Weight263.57 g/mol
Exact Mass261.99
IUPAC Name(1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine
SMILESCC(C)[C@H](N)c1ccnc(Cl)c1Br
InChIInChI=1S/C9H12BrClN2/c1-5(2)8(12)6-3-4-13-9(11)7(6)10/h3-5,8H,12H2,1-2H3/t8-/m0/s1
InChIKeyYFASJOIYNPVILE-QMMMGPOBSA-N
XLogP3.15
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.57
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-(2-chloro-3-pyridinyl)-2-methylpropan-1-amine
CID 130649369
(3R)-3-amino-3-(3-bromo-2-chloro-4-pyridinyl)propan-1-ol
CID 130736600
(1R)-1-(2-bromo-3-chlorophenyl)-2-methylpropan-1-amine
CID 131107919
(1S)-1-(2-bromo-3-chlorophenyl)-2-methylpropan-1-amine
CID 130740924
1-(2,3-dibromophenyl)-2-methylpropan-1-amine
CID 130000512
(3-bromo-2-chloro-4-pyridinyl)-trimethylsilane
CID 71419940
1-(2-chloro-4-pyridinyl)-2-methylpropan-1-amine
CID 55294166
(1R)-1-(4-bromo-2-pyridinyl)-2-methylpropan-1-amine
CID 124704586
2-chloro-3-fluoro-4-propan-2-ylpyridine
CID 59849657
1-(2-chloro-3-fluoro-4-pyridinyl)ethanol
CID 155293845
2,3-dichloro-4-(1-methoxyethyl)pyridine
CID 175384406
3-bromo-2-chloropyridine-4-carbonitrile
CID 130749452

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine?
The IUPAC name of (1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine (CID 130968986) is (1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine.
What is the SMILES notation for (1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine?
The canonical SMILES for (1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine is CC(C)[C@H](N)c1ccnc(Cl)c1Br.
What is the InChIKey of (1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine?
The InChIKey is YFASJOIYNPVILE-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H12BrClN2/c1-5(2)8(12)6-3-4-13-9(11)7(6)10/h3-5,8H,12H2,1-2H3/t8-/m0/s1.
What are the key properties of (1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine?
(1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine has a molecular weight of 263.57 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-bromo-2-chloro-4-pyridinyl)-2-methylpropan-1-amine is sourced from PubChem (CID 130968986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).