3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine

C27H30ClN — CID 173312188

IUPAC3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCc1ccccc1C(=C(Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30ClN/c1-3-29(4-2)21-13-19-22-14-11-12-20-25(22)26(23-15-7-5-8-16-23)27(28)24-17-9-6-10-18-24/h5-12,14-18,20H,3-4,13,19,21H2,1-2H3
InChIKeyWMRRJUQQIUUBHY-UHFFFAOYSA-N
MW404.00 g/mol
LogP7.12
Rot. Bonds9

About 3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine

3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine (PubChem CID 173312188) has the molecular formula C27H30ClN and a molecular weight of 404.00 g/mol. Its IUPAC name is 3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine.

Molecular Properties

Compound Name3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine
PubChem CID173312188
Molecular FormulaC27H30ClN
Molecular Weight404.00 g/mol
Exact Mass403.21
IUPAC Name3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine
SMILESCCN(CC)CCCc1ccccc1C(=C(Cl)c1ccccc1)c1ccccc1
InChIInChI=1S/C27H30ClN/c1-3-29(4-2)21-13-19-22-14-11-12-20-25(22)26(23-15-7-5-8-16-23)27(28)24-17-9-6-10-18-24/h5-12,14-18,20H,3-4,13,19,21H2,1-2H3
InChIKeyWMRRJUQQIUUBHY-UHFFFAOYSA-N
XLogP7.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.00
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

9-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylnonan-1-amine
CID 54293078
2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;hydrobromide
CID 157036879
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
N,N-diethyl-3-phenylpropan-1-amine;hydrate
CID 172794416
3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol
CID 54155366
1-(2-ethylphenyl)-1-phenylbut-1-en-2-ol
CID 174845761
azane;N,N-diethyl-3-phenylpropan-1-amine;hydroiodide
CID 175520694
N-[5-[2-[2-(diethylamino)ethyl]phenyl]-1-phenylpentylidene]hydroxylamine
CID 88690085
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
N'-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenyl]-N,N'-diethylethane-1,2-diamine
CID 174372380
N,N-diethyl-6-(2-methylphenyl)hexan-1-amine;hydrate
CID 173448140
N-[3-(diethylamino)propyl]-2-[2-(methylamino)ethyl]benzamide
CID 104547307

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine?
The IUPAC name of 3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine (CID 173312188) is 3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine.
What is the SMILES notation for 3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine?
The canonical SMILES for 3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine is CCN(CC)CCCc1ccccc1C(=C(Cl)c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine?
The InChIKey is WMRRJUQQIUUBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN/c1-3-29(4-2)21-13-19-22-14-11-12-20-25(22)26(23-15-7-5-8-16-23)27(28)24-17-9-6-10-18-24/h5-12,14-18,20H,3-4,13,19,21H2,1-2H3.
What are the key properties of 3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine?
3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine has a molecular weight of 404.00 g/mol, XLogP of 7.12, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-chloro-1,2-diphenylethenyl)phenyl]-N,N-diethylpropan-1-amine is sourced from PubChem (CID 173312188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).