N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine

C29H27NOS — CID 139688352

IUPACN-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine
SMILESCCN(CC#Cc1ccccc1)Cc1cccc(OCc2ccccc2-c2ccsc2)c1
InChIInChI=1S/C29H27NOS/c1-2-30(18-9-13-24-10-4-3-5-11-24)21-25-12-8-15-28(20-25)31-22-26-14-6-7-16-29(26)27-17-19-32-23-27/h3-8,10-12,14-17,19-20,23H,2,18,21-22H2,1H3
InChIKeyGOZRMBNHJXYJOU-UHFFFAOYSA-N
MW437.61 g/mol
LogP6.87
Rot. Bonds8

About N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine

N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine (PubChem CID 139688352) has the molecular formula C29H27NOS and a molecular weight of 437.61 g/mol. Its IUPAC name is N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine
PubChem CID139688352
Molecular FormulaC29H27NOS
Molecular Weight437.61 g/mol
Exact Mass437.18
IUPAC NameN-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine
SMILESCCN(CC#Cc1ccccc1)Cc1cccc(OCc2ccccc2-c2ccsc2)c1
InChIInChI=1S/C29H27NOS/c1-2-30(18-9-13-24-10-4-3-5-11-24)21-25-12-8-15-28(20-25)31-22-26-14-6-7-16-29(26)27-17-19-32-23-27/h3-8,10-12,14-17,19-20,23H,2,18,21-22H2,1H3
InChIKeyGOZRMBNHJXYJOU-UHFFFAOYSA-N
XLogP6.87
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
CID 139688350
3-[[ethyl(3-phenylprop-2-ynyl)amino]methyl]phenol
CID 139688349
N-ethyl-N-[(3-phenylmethoxyphenyl)methyl]ethanamine
CID 4675153
3-(2-nitrophenyl)-N-propyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]prop-2-yn-1-amine
CID 139688396
N-ethyl-2-fluoro-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenyl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 173375804
N,N-diethyl-3-(3-methoxyphenyl)prop-2-yn-1-amine
CID 11586570
(E)-N-ethyl-6,6-dimethyl-N-[[3-[(3-thiophen-3-ylphenoxy)methyl]phenyl]methyl]hept-2-en-4-yn-1-amine;hydrochloride
CID 19744702
N-benzyl-N-[(3-methoxyphenyl)methyl]ethanamine
CID 70971804
but-2-enedioic acid;N-ethyl-6,6-dimethyl-N-[[3-[(4-thiophen-3-ylthiophen-2-yl)methoxy]phenyl]methyl]hept-2-en-4-yn-1-amine
CID 78118624
N-ethyl-6,6-dimethyl-N-[2-[2-(3-thiophen-3-ylphenoxy)ethoxy]ethyl]hepta-2,4-diyn-1-amine
CID 19917144
3-[3-(phenoxymethyl)phenyl]prop-2-yn-1-amine
CID 54969909
N-[[3-(3-phenylprop-2-ynoxy)phenyl]methyl]ethanamine
CID 62339674

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The IUPAC name of N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine (CID 139688352) is N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The canonical SMILES for N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine is CCN(CC#Cc1ccccc1)Cc1cccc(OCc2ccccc2-c2ccsc2)c1.
What is the InChIKey of N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
The InChIKey is GOZRMBNHJXYJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NOS/c1-2-30(18-9-13-24-10-4-3-5-11-24)21-25-12-8-15-28(20-25)31-22-26-14-6-7-16-29(26)27-17-19-32-23-27/h3-8,10-12,14-17,19-20,23H,2,18,21-22H2,1H3.
What are the key properties of N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine?
N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine has a molecular weight of 437.61 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-phenyl-N-[[3-[(2-thiophen-3-ylphenyl)methoxy]phenyl]methyl]prop-2-yn-1-amine is sourced from PubChem (CID 139688352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).