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

C18H19N — CID 81361410

IUPACN-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCc1cccc([C@H](C)NCC#Cc2ccccc2)c1
InChIInChI=1S/C18H19N/c1-15-8-6-12-18(14-15)16(2)19-13-7-11-17-9-4-3-5-10-17/h3-6,8-10,12,14,16,19H,13H2,1-2H3/t16-/m0/s1
InChIKeySLFBTHWBXQHMMK-INIZCTEOSA-N
MW249.36 g/mol
LogP3.70
Rot. Bonds3

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

N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 81361410) has the molecular formula C18H19N and a molecular weight of 249.36 g/mol. Its IUPAC name is N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine
PubChem CID81361410
Molecular FormulaC18H19N
Molecular Weight249.36 g/mol
Exact Mass249.15
IUPAC NameN-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCc1cccc([C@H](C)NCC#Cc2ccccc2)c1
InChIInChI=1S/C18H19N/c1-15-8-6-12-18(14-15)16(2)19-13-7-11-17-9-4-3-5-10-17/h3-6,8-10,12,14,16,19H,13H2,1-2H3/t16-/m0/s1
InChIKeySLFBTHWBXQHMMK-INIZCTEOSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 53.70
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-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81381421
N-[(1S)-1-(3-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 81364263
N-[(1R)-1-(4-fluorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81347915
N-[(1R)-1-(4-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81360187
N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340706
(1R)-1-(3-methylphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 81360352
(1R)-1-(3-methylphenyl)-N-(2-phenylethyl)ethanamine
CID 81364217
[1-(3-methylphenyl)ethylamino]methanolate
CID 163854725
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102
(1R)-N-[1-(3-methylphenyl)ethyl]-1-phenylethanamine
CID 79040987
N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylpropan-1-amine
CID 81363177

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine (CID 81361410) is N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine is Cc1cccc([C@H](C)NCC#Cc2ccccc2)c1.
What is the InChIKey of N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is SLFBTHWBXQHMMK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H19N/c1-15-8-6-12-18(14-15)16(2)19-13-7-11-17-9-4-3-5-10-17/h3-6,8-10,12,14,16,19H,13H2,1-2H3/t16-/m0/s1.
What are the key properties of N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine?
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 249.36 g/mol, XLogP of 3.70, 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-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 81361410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).