3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride

C14H15BrClN — CID 172882994

IUPAC3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
SMILESC[C@H](Nc1cccc(Br)c1)c1ccccc1.Cl
InChIInChI=1S/C14H14BrN.ClH/c1-11(12-6-3-2-4-7-12)16-14-9-5-8-13(15)10-14;/h2-11,16H,1H3;1H/t11-;/m0./s1
InChIKeyDYWJOMLBCPRNRW-MERQFXBCSA-N
MW312.64 g/mol
LogP5.04
Rot. Bonds3

About 3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride

3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride (PubChem CID 172882994) has the molecular formula C14H15BrClN and a molecular weight of 312.64 g/mol. Its IUPAC name is 3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride.

Molecular Properties

Compound Name3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
PubChem CID172882994
Molecular FormulaC14H15BrClN
Molecular Weight312.64 g/mol
Exact Mass311.01
IUPAC Name3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
SMILESC[C@H](Nc1cccc(Br)c1)c1ccccc1.Cl
InChIInChI=1S/C14H14BrN.ClH/c1-11(12-6-3-2-4-7-12)16-14-9-5-8-13(15)10-14;/h2-11,16H,1H3;1H/t11-;/m0./s1
InChIKeyDYWJOMLBCPRNRW-MERQFXBCSA-N
XLogP5.04
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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3-[1-(4-bromophenyl)ethylamino]benzoic acid
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N-(3-bromophenyl)-N'-[(1S)-1-phenylethyl]oxamide
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3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride?
The IUPAC name of 3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride (CID 172882994) is 3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride.
What is the SMILES notation for 3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride?
The canonical SMILES for 3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride is C[C@H](Nc1cccc(Br)c1)c1ccccc1.Cl.
What is the InChIKey of 3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride?
The InChIKey is DYWJOMLBCPRNRW-MERQFXBCSA-N. The full InChI is InChI=1S/C14H14BrN.ClH/c1-11(12-6-3-2-4-7-12)16-14-9-5-8-13(15)10-14;/h2-11,16H,1H3;1H/t11-;/m0./s1.
What are the key properties of 3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride?
3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride has a molecular weight of 312.64 g/mol, XLogP of 5.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride is sourced from PubChem (CID 172882994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).