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

C14H15BrClN — CID 172882995

IUPAC2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
SMILESC[C@H](Nc1ccccc1Br)c1ccccc1.Cl
InChIInChI=1S/C14H14BrN.ClH/c1-11(12-7-3-2-4-8-12)16-14-10-6-5-9-13(14)15;/h2-11,16H,1H3;1H/t11-;/m0./s1
InChIKeyWUMOAGWAZPFAHK-MERQFXBCSA-N
MW312.64 g/mol
LogP5.04
Rot. Bonds3

About 2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride

2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride (PubChem CID 172882995) has the molecular formula C14H15BrClN and a molecular weight of 312.64 g/mol. Its IUPAC name is 2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride.

Molecular Properties

Compound Name2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
PubChem CID172882995
Molecular FormulaC14H15BrClN
Molecular Weight312.64 g/mol
Exact Mass311.01
IUPAC Name2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
SMILESC[C@H](Nc1ccccc1Br)c1ccccc1.Cl
InChIInChI=1S/C14H14BrN.ClH/c1-11(12-7-3-2-4-8-12)16-14-10-6-5-9-13(14)15;/h2-11,16H,1H3;1H/t11-;/m0./s1
InChIKeyWUMOAGWAZPFAHK-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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CID 43194470
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CID 43762679
2-tert-butyl-N-(1-phenylethyl)aniline
CID 43226869
2-phenyl-N-(1-phenylethyl)aniline
CID 43078706
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]aniline
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2,4-dibromo-5-methoxy-N-(1-phenylethyl)aniline
CID 103412044
2-N-(2-bromophenyl)-4-phenylpentane-1,2-diamine
CID 65385753
4-bromo-5-fluoro-2-N-[(1R)-1-phenylethyl]benzene-1,2-diamine
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2-bromo-N-butan-2-ylaniline
CID 43194515
(2S)-2-(2-bromoanilino)-2-phenylethanol
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3-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride
CID 172882994

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride?
The IUPAC name of 2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride (CID 172882995) is 2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride.
What is the SMILES notation for 2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride?
The canonical SMILES for 2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride is C[C@H](Nc1ccccc1Br)c1ccccc1.Cl.
What is the InChIKey of 2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride?
The InChIKey is WUMOAGWAZPFAHK-MERQFXBCSA-N. The full InChI is InChI=1S/C14H14BrN.ClH/c1-11(12-7-3-2-4-8-12)16-14-10-6-5-9-13(14)15;/h2-11,16H,1H3;1H/t11-;/m0./s1.
What are the key properties of 2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride?
2-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 2-bromo-N-[(1S)-1-phenylethyl]aniline;hydrochloride is sourced from PubChem (CID 172882995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).