N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine

C25H21NO — CID 134559970

IUPACN-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine
SMILESCN(CC#Cc1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12
InChIInChI=1S/C25H21NO/c1-26(18-23-19-27-25-12-6-5-11-24(23)25)17-7-8-20-13-15-22(16-14-20)21-9-3-2-4-10-21/h2-6,9-16,19H,17-18H2,1H3
InChIKeyPUGPHBDCZHQSLJ-UHFFFAOYSA-N
MW351.45 g/mol
LogP5.58
Rot. Bonds4

About N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine

N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine (PubChem CID 134559970) has the molecular formula C25H21NO and a molecular weight of 351.45 g/mol. Its IUPAC name is N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine.

Molecular Properties

Compound NameN-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine
PubChem CID134559970
Molecular FormulaC25H21NO
Molecular Weight351.45 g/mol
Exact Mass351.16
IUPAC NameN-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine
SMILESCN(CC#Cc1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12
InChIInChI=1S/C25H21NO/c1-26(18-23-19-27-25-12-6-5-11-24(23)25)17-7-8-20-13-15-22(16-14-20)21-9-3-2-4-10-21/h2-6,9-16,19H,17-18H2,1H3
InChIKeyPUGPHBDCZHQSLJ-UHFFFAOYSA-N
XLogP5.58
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.45
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E,4E)-N-(1-benzofuran-3-ylmethyl)-N-methyl-5-(4-phenylphenyl)penta-2,4-dien-1-amine
CID 134559949
N-(1-benzofuran-3-ylmethyl)-N-methylbut-2-en-1-amine
CID 176732018
N'-(1-benzofuran-3-ylmethyl)-N,N'-dimethylbutane-1,4-diamine
CID 115202069
[1-[[1-benzofuran-3-ylmethyl(methyl)amino]methyl]cyclopropyl]methanol
CID 115243599
N'-(1-benzofuran-3-ylmethyl)-N',2,2-trimethylpropane-1,3-diamine
CID 80702542
1-(azetidin-3-yl)-N-(1-benzofuran-3-ylmethyl)-N-methylmethanamine
CID 115207722
2-[[1-benzofuran-3-ylmethyl(methyl)amino]methyl]-3-methylbutan-1-ol
CID 115252165
N-(1-benzofuran-3-ylmethyl)-2-(1H-indol-3-yl)-N-methylethanamine
CID 141098379
1-[[2-(1-benzofuran-3-yl)ethyl-methylamino]methyl]cyclopropane-1-carbonitrile
CID 115242624
N-(1-benzofuran-3-ylmethyl)-N-methyl-2-piperazin-1-ylethanamine
CID 80702164
(E)-N-(1-benzofuran-3-ylmethyl)-3-cyclohexyl-N-methylprop-2-en-1-amine
CID 134559936
(6-phenyl-1-benzofuran-3-yl)methanol
CID 22062787

Frequently Asked Questions

What is the IUPAC name of N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine?
The IUPAC name of N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine (CID 134559970) is N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine.
What is the SMILES notation for N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine?
The canonical SMILES for N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine is CN(CC#Cc1ccc(-c2ccccc2)cc1)Cc1coc2ccccc12.
What is the InChIKey of N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine?
The InChIKey is PUGPHBDCZHQSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO/c1-26(18-23-19-27-25-12-6-5-11-24(23)25)17-7-8-20-13-15-22(16-14-20)21-9-3-2-4-10-21/h2-6,9-16,19H,17-18H2,1H3.
What are the key properties of N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine?
N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine has a molecular weight of 351.45 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzofuran-3-ylmethyl)-N-methyl-3-(4-phenylphenyl)prop-2-yn-1-amine is sourced from PubChem (CID 134559970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).