4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine

C30H36ClNO — CID 85451941

IUPAC4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine
SMILESCCCN(CCC)CCCCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H36ClNO/c1-3-21-32(22-4-2)23-11-12-24-33-28-19-17-26(18-20-28)29(25-13-7-5-8-14-25)30(31)27-15-9-6-10-16-27/h5-10,13-20H,3-4,11-12,21-24H2,1-2H3
InChIKeyVZYCADFPFYLVHF-UHFFFAOYSA-N
MW462.08 g/mol
LogP8.12
Rot. Bonds13

About 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine

4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine (PubChem CID 85451941) has the molecular formula C30H36ClNO and a molecular weight of 462.08 g/mol. Its IUPAC name is 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine.

Molecular Properties

Compound Name4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine
PubChem CID85451941
Molecular FormulaC30H36ClNO
Molecular Weight462.08 g/mol
Exact Mass461.25
IUPAC Name4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine
SMILESCCCN(CCC)CCCCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C30H36ClNO/c1-3-21-32(22-4-2)23-11-12-24-33-28-19-17-26(18-20-28)29(25-13-7-5-8-14-25)30(31)27-15-9-6-10-16-27/h5-10,13-20H,3-4,11-12,21-24H2,1-2H3
InChIKeyVZYCADFPFYLVHF-UHFFFAOYSA-N
XLogP8.12
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.08
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
3-[1-chloro-2-[4-[4-(diethylamino)butoxy]phenyl]-2-phenylethenyl]phenol
CID 54155366
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-diethylbutan-1-amine;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 131720338
1-[(Z)-2-chloro-1,2-diphenylethenyl]-4-(5-chloropentoxy)benzene
CID 21469834
1-[(E)-2-chloro-1,2-diphenylethenyl]-4-(2-chloroethoxy)benzene
CID 164901767
3-[(Z)-2-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylethenyl]phenol
CID 71494458
aminoazanide;2-[4-[(E)-2-chloro-1,2-diphenylethenyl]phenoxy]ethylazanide;yttrium
CID 164901741
1-[4-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]butyl]piperidine
CID 21469785
2-[(4-butoxyphenyl)-phenylmethylidene]propanedinitrile
CID 15847386
2-[4-[(Z)-2-chloro-1,2-diphenylethenyl]phenoxy]-N,N-diethylethanamine;2-hydroxypropane-1,2,3-tricarboxylic acid;molecular hydrogen
CID 159690868
3-[4-[1-[4-(3-hydroxypropoxy)phenyl]-2,2-diphenylethenyl]phenoxy]propan-1-ol
CID 177306952

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine?
The IUPAC name of 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine (CID 85451941) is 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine.
What is the SMILES notation for 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine?
The canonical SMILES for 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine is CCCN(CCC)CCCCOc1ccc(C(=C(Cl)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine?
The InChIKey is VZYCADFPFYLVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClNO/c1-3-21-32(22-4-2)23-11-12-24-33-28-19-17-26(18-20-28)29(25-13-7-5-8-14-25)30(31)27-15-9-6-10-16-27/h5-10,13-20H,3-4,11-12,21-24H2,1-2H3.
What are the key properties of 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine?
4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine has a molecular weight of 462.08 g/mol, XLogP of 8.12, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloro-1,2-diphenylethenyl)phenoxy]-N,N-dipropylbutan-1-amine is sourced from PubChem (CID 85451941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).