N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine

C24H21NO2 — CID 170342922

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine
SMILESC(#Cc1ccc(-c2ccccc2)cc1)CNCCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO2/c1-2-6-21(7-3-1)22-11-8-19(9-12-22)5-4-15-25-16-14-20-10-13-23-24(17-20)27-18-26-23/h1-3,6-13,17,25H,14-16,18H2
InChIKeyUTUMWGCMIBQRCT-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.27
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine (PubChem CID 170342922) has the molecular formula C24H21NO2 and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine
PubChem CID170342922
Molecular FormulaC24H21NO2
Molecular Weight355.44 g/mol
Exact Mass355.16
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine
SMILESC(#Cc1ccc(-c2ccccc2)cc1)CNCCc1ccc2c(c1)OCO2
InChIInChI=1S/C24H21NO2/c1-2-6-21(7-3-1)22-11-8-19(9-12-22)5-4-15-25-16-14-20-10-13-23-24(17-20)27-18-26-23/h1-3,6-13,17,25H,14-16,18H2
InChIKeyUTUMWGCMIBQRCT-UHFFFAOYSA-N
XLogP4.27
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-(4-phenylphenyl)prop-2-ynylamino]ethyl]phenol
CID 170342763
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
CID 171439702
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
3-(1,3-benzodioxol-5-yl)-N-benzylpropan-1-amine
CID 141068575
1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-phenylprop-2-yn-1-amine
CID 166224102
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
CID 167488947
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-benzyl-2-methylguanidine
CID 110954420
5-(2-phenylethynyl)-1,3-benzodioxole
CID 101498282

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine (CID 170342922) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine is C(#Cc1ccc(-c2ccccc2)cc1)CNCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine?
The InChIKey is UTUMWGCMIBQRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO2/c1-2-6-21(7-3-1)22-11-8-19(9-12-22)5-4-15-25-16-14-20-10-13-23-24(17-20)27-18-26-23/h1-3,6-13,17,25H,14-16,18H2.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine has a molecular weight of 355.44 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-(4-phenylphenyl)prop-2-yn-1-amine is sourced from PubChem (CID 170342922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).