(1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride

C9H13BrClN — CID 66600598

IUPAC(1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride
SMILESCc1cc(Br)ccc1[C@H](C)N.Cl
InChIInChI=1S/C9H12BrN.ClH/c1-6-5-8(10)3-4-9(6)7(2)11;/h3-5,7H,11H2,1-2H3;1H/t7-;/m0./s1
InChIKeyVPQKYPUUMKIBFM-FJXQXJEOSA-N
MW250.57 g/mol
LogP3.20
Rot. Bonds1

About (1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride

(1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride (PubChem CID 66600598) has the molecular formula C9H13BrClN and a molecular weight of 250.57 g/mol. Its IUPAC name is (1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride
PubChem CID66600598
Molecular FormulaC9H13BrClN
Molecular Weight250.57 g/mol
Exact Mass248.99
IUPAC Name(1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride
SMILESCc1cc(Br)ccc1[C@H](C)N.Cl
InChIInChI=1S/C9H12BrN.ClH/c1-6-5-8(10)3-4-9(6)7(2)11;/h3-5,7H,11H2,1-2H3;1H/t7-;/m0./s1
InChIKeyVPQKYPUUMKIBFM-FJXQXJEOSA-N
XLogP3.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.57
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride?
The IUPAC name of (1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride (CID 66600598) is (1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride is Cc1cc(Br)ccc1[C@H](C)N.Cl.
What is the InChIKey of (1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride?
The InChIKey is VPQKYPUUMKIBFM-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H12BrN.ClH/c1-6-5-8(10)3-4-9(6)7(2)11;/h3-5,7H,11H2,1-2H3;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride?
(1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride has a molecular weight of 250.57 g/mol, XLogP of 3.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromo-2-methylphenyl)ethanamine;hydrochloride is sourced from PubChem (CID 66600598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).