N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine

C16H17NO — CID 62340356

IUPACN-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCc1ccc(C(C)NCC#Cc2ccccc2)o1
InChIInChI=1S/C16H17NO/c1-13-10-11-16(18-13)14(2)17-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,17H,12H2,1-2H3
InChIKeyJCTGGGLPLYCTFB-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.29
Rot. Bonds3

About N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine

N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 62340356) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine
PubChem CID62340356
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC NameN-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCc1ccc(C(C)NCC#Cc2ccccc2)o1
InChIInChI=1S/C16H17NO/c1-13-10-11-16(18-13)14(2)17-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,17H,12H2,1-2H3
InChIKeyJCTGGGLPLYCTFB-UHFFFAOYSA-N
XLogP3.29
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-N-[(1R)-1-pyridin-2-ylethyl]prop-2-yn-1-amine
CID 81401770
N-[(1S)-1-(3-methylphenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81361410
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,N-dimethyl-N'-[1-(5-methylfuran-2-yl)ethyl]-1-phenylethane-1,2-diamine
CID 43201795
(2R)-1-[[(1R)-1-(5-methylfuran-2-yl)ethyl]amino]propan-2-ol
CID 93082108
(2R)-1-[1-(5-methylfuran-2-yl)ethylamino]propan-2-ol
CID 103906700
N-[(2-chlorophenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 43178081
N-[1-(5-methylfuran-2-yl)ethyl]prop-2-en-1-amine
CID 43177065
N-[(1S)-1-(3-bromophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 81381421
(1S)-N-(furan-2-ylmethyl)-1-(5-methylfuran-2-yl)ethanamine
CID 30111067
N-[1-(5-methylfuran-2-yl)ethyl]-1-phenylpropan-2-amine
CID 55150852

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine (CID 62340356) is N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine is Cc1ccc(C(C)NCC#Cc2ccccc2)o1.
What is the InChIKey of N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is JCTGGGLPLYCTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-13-10-11-16(18-13)14(2)17-12-6-9-15-7-4-3-5-8-15/h3-5,7-8,10-11,14,17H,12H2,1-2H3.
What are the key properties of N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine?
N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 239.32 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-methylfuran-2-yl)ethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 62340356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).