1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine

C17H20BrN — CID 81350927

IUPAC1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine
SMILESCCC(N[C@@H](C)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN/c1-3-17(15-9-11-16(18)12-10-15)19-13(2)14-7-5-4-6-8-14/h4-13,17,19H,3H2,1-2H3/t13-,17?/m0/s1
InChIKeyTUKMVGLAFBRQND-CWQZNGJJSA-N
MW318.26 g/mol
LogP5.25
Rot. Bonds5

About 1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine

1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine (PubChem CID 81350927) has the molecular formula C17H20BrN and a molecular weight of 318.26 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine
PubChem CID81350927
Molecular FormulaC17H20BrN
Molecular Weight318.26 g/mol
Exact Mass317.08
IUPAC Name1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine
SMILESCCC(N[C@@H](C)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H20BrN/c1-3-17(15-9-11-16(18)12-10-15)19-13(2)14-7-5-4-6-8-14/h4-13,17,19H,3H2,1-2H3/t13-,17?/m0/s1
InChIKeyTUKMVGLAFBRQND-CWQZNGJJSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-bromophenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 81350988
1-phenyl-N-[(1S)-1-phenylethyl]propan-1-amine
CID 78956018
N-[(1S)-1-(4-bromophenyl)ethyl]-1-phenylbutan-1-amine
CID 81359932
2-[1-(4-bromophenyl)ethylamino]-2-phenylethanol
CID 55158261
(2S)-2-[1-(4-bromophenyl)ethylamino]-2-phenylethanol
CID 103729730
1-phenyl-N-[1-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 43712916
1-(4-bromophenyl)-N-[1-(3-bromophenyl)ethyl]propan-1-amine
CID 43673216
1-(4-bromophenyl)-N-[(1R)-1-(4-chlorophenyl)ethyl]propan-1-amine
CID 81353537
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(4-chlorophenyl)propan-1-amine
CID 81354126
1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 81351883
N-[1-(4-bromophenyl)ethyl]-1-(4-methoxyphenyl)propan-1-amine
CID 43720365
3-[1-[1-(4-bromophenyl)propylamino]ethyl]phenol
CID 43692345

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine?
The IUPAC name of 1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine (CID 81350927) is 1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine is CCC(N[C@@H](C)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine?
The InChIKey is TUKMVGLAFBRQND-CWQZNGJJSA-N. The full InChI is InChI=1S/C17H20BrN/c1-3-17(15-9-11-16(18)12-10-15)19-13(2)14-7-5-4-6-8-14/h4-13,17,19H,3H2,1-2H3/t13-,17?/m0/s1.
What are the key properties of 1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine?
1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine has a molecular weight of 318.26 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(1S)-1-phenylethyl]propan-1-amine is sourced from PubChem (CID 81350927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).