N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine

C17H16BrN — CID 81381421

IUPACN-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESC[C@H](NCC#Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN/c1-14(16-10-5-11-17(18)13-16)19-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13-14,19H,12H2,1H3/t14-/m0/s1
InChIKeyRBPKOYBJDBGYNN-AWEZNQCLSA-N
MW314.23 g/mol
LogP4.15
Rot. Bonds3

About N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine

N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 81381421) has the molecular formula C17H16BrN and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
PubChem CID81381421
Molecular FormulaC17H16BrN
Molecular Weight314.23 g/mol
Exact Mass313.05
IUPAC NameN-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESC[C@H](NCC#Cc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H16BrN/c1-14(16-10-5-11-17(18)13-16)19-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13-14,19H,12H2,1H3/t14-/m0/s1
InChIKeyRBPKOYBJDBGYNN-AWEZNQCLSA-N
XLogP4.15
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81361410
N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81360187
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212
N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340706
N-[1-(3-bromophenyl)ethyl]-2,2-dimethylpropan-1-amine
CID 61166809
N-[1-(3-bromophenyl)ethyl]-3-phenylpropan-1-amine
CID 43094769
N-[(1S)-1-(3-bromophenyl)ethyl]-2,2-difluoro-2-phenylethanamine
CID 104893366
2-[[1-(3-bromophenyl)ethylamino]methyl]benzonitrile
CID 54896298
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102
(2R)-1-[[(1S)-1-(3-bromophenyl)ethyl]amino]propan-2-ol
CID 93082223
N-[1-(3-bromophenyl)ethyl]-2,2,2-trifluoroethanamine
CID 24697682
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine (CID 81381421) is N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine is C[C@H](NCC#Cc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is RBPKOYBJDBGYNN-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16BrN/c1-14(16-10-5-11-17(18)13-16)19-12-6-9-15-7-3-2-4-8-15/h2-5,7-8,10-11,13-14,19H,12H2,1H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 314.23 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 81381421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).