(2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride

C10H13BrClNO — CID 155254862

IUPAC(2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride
SMILESC[C@H](N)C(=O)c1cccc(CBr)c1.Cl
InChIInChI=1S/C10H12BrNO.ClH/c1-7(12)10(13)9-4-2-3-8(5-9)6-11;/h2-5,7H,6,12H2,1H3;1H/t7-;/m0./s1
InChIKeyWXUPQRXZYLVLIE-FJXQXJEOSA-N
MW278.58 g/mol
LogP2.53
Rot. Bonds3

About (2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride

(2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride (PubChem CID 155254862) has the molecular formula C10H13BrClNO and a molecular weight of 278.58 g/mol. Its IUPAC name is (2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride
PubChem CID155254862
Molecular FormulaC10H13BrClNO
Molecular Weight278.58 g/mol
Exact Mass276.99
IUPAC Name(2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride
SMILESC[C@H](N)C(=O)c1cccc(CBr)c1.Cl
InChIInChI=1S/C10H12BrNO.ClH/c1-7(12)10(13)9-4-2-3-8(5-9)6-11;/h2-5,7H,6,12H2,1H3;1H/t7-;/m0./s1
InChIKeyWXUPQRXZYLVLIE-FJXQXJEOSA-N
XLogP2.53
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.58
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-1-(3-ethylphenyl)propan-1-one
CID 57124216
(2S)-2-amino-1-[4-(bromomethyl)phenyl]propan-1-one;hydrochloride
CID 155254847
3-amino-1-(3-ethylphenyl)-2-methylbutan-1-one
CID 116612270
1,2-bis[3-(bromomethyl)phenyl]ethane-1,2-dione
CID 141311973
2-amino-1-(3-hydroxyphenyl)propan-1-one;hydrochloride
CID 22601034
(2R)-2-amino-1-(3-chlorophenyl)propan-1-one
CID 58665961
2-amino-1-[3-(trifluoromethyl)phenyl]propan-1-one;hydrochloride
CID 141033390
3-(bromomethyl)-N-butan-2-ylbenzamide
CID 82109543
sodium 3-(bromomethyl)benzoate
CID 102001976
2-amino-1-[3-(dimethylamino)phenyl]propan-1-one
CID 57002275
prop-2-ynyl 3-(bromomethyl)benzoate
CID 82534112
2,4-bis[3-(bromomethyl)phenyl]pentan-3-one
CID 150659469

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride?
The IUPAC name of (2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride (CID 155254862) is (2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride.
What is the SMILES notation for (2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride?
The canonical SMILES for (2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride is C[C@H](N)C(=O)c1cccc(CBr)c1.Cl.
What is the InChIKey of (2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride?
The InChIKey is WXUPQRXZYLVLIE-FJXQXJEOSA-N. The full InChI is InChI=1S/C10H12BrNO.ClH/c1-7(12)10(13)9-4-2-3-8(5-9)6-11;/h2-5,7H,6,12H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride?
(2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride has a molecular weight of 278.58 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[3-(bromomethyl)phenyl]propan-1-one;hydrochloride is sourced from PubChem (CID 155254862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).