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

C18H17NO2 — CID 166224102

IUPACN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCC(NCC#Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO2/c1-14(16-9-10-17-18(12-16)21-13-20-17)19-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19H,11,13H2,1H3
InChIKeyKGMPYNDHDPKONM-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.12
Rot. Bonds3

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

N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine (PubChem CID 166224102) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine.

Molecular Properties

Compound NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
PubChem CID166224102
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC NameN-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
SMILESCC(NCC#Cc1ccccc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17NO2/c1-14(16-9-10-17-18(12-16)21-13-20-17)19-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19H,11,13H2,1H3
InChIKeyKGMPYNDHDPKONM-UHFFFAOYSA-N
XLogP3.12
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)ethyl]aniline
CID 42841562
2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]ethanol
CID 29083160
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
N-[1-(4-chlorophenyl)ethyl]-3-phenylprop-2-yn-1-amine
CID 62340706
(1S)-1-(1,3-benzodioxol-5-yl)-N-[(1-methylpyrrol-2-yl)methyl]ethanamine
CID 129367476
1-(1,3-benzodioxol-5-yl)-N-methylethanamine
CID 6424509
(1S)-1-(1,3-benzodioxol-5-yl)-N-chloroethanamine
CID 118697739
1-(1,3-benzodioxol-5-yl)-N-(cyclobutylmethyl)ethanamine
CID 43298420
1-(1,3-benzodioxol-5-yl)-N-[(2,6-difluorophenyl)methyl]ethanamine
CID 43689423
1-(1,3-benzodioxol-5-yl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 113348671
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-methylsulfanylaniline
CID 43683480
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3,3,3-trifluoropropan-1-amine
CID 63226050

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The IUPAC name of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine (CID 166224102) is N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine.
What is the SMILES notation for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The canonical SMILES for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine is CC(NCC#Cc1ccccc1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine?
The InChIKey is KGMPYNDHDPKONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-14(16-9-10-17-18(12-16)21-13-20-17)19-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,12,14,19H,11,13H2,1H3.
What are the key properties of N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine?
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine has a molecular weight of 279.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine is sourced from PubChem (CID 166224102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).