N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine

C17H16BrN — CID 81360187

IUPACN-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESC[C@@H](NCC#Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN/c1-14(16-9-11-17(18)12-10-16)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,19H,13H2,1H3/t14-/m1/s1
InChIKeyXLFIMIAKEMMBSS-CQSZACIVSA-N
MW314.23 g/mol
LogP4.15
Rot. Bonds3

About N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine

N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 81360187) has the molecular formula C17H16BrN and a molecular weight of 314.23 g/mol. Its IUPAC name is N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
PubChem CID81360187
Molecular FormulaC17H16BrN
Molecular Weight314.23 g/mol
Exact Mass313.05
IUPAC NameN-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESC[C@@H](NCC#Cc1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C17H16BrN/c1-14(16-9-11-17(18)12-10-16)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,19H,13H2,1H3/t14-/m1/s1
InChIKeyXLFIMIAKEMMBSS-CQSZACIVSA-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-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340706
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81347915
N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81381421
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81361410
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102
1-bromo-4-(4-phenylbut-3-yn-2-yl)benzene
CID 132575783
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine
CID 966918
(1S)-N-[(4-bromophenyl)methyl]-1-phenylethanamine;hydrochloride
CID 172883048
N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340356
(1R)-1-(4-bromophenyl)-N-(pyrimidin-2-ylmethyl)ethanamine
CID 81359642
1-phenyl-N-(3-phenylprop-2-ynyl)propan-1-amine
CID 55060425
(1S)-1-(4-bromophenyl)-N-(2-methylsulfanylethyl)ethanamine
CID 104863352

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine (CID 81360187) is N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine is C[C@@H](NCC#Cc1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is XLFIMIAKEMMBSS-CQSZACIVSA-N. The full InChI is InChI=1S/C17H16BrN/c1-14(16-9-11-17(18)12-10-16)19-13-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-12,14,19H,13H2,1H3/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine?
N-[(1R)-1-(4-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-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 81360187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).