2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine

C26H30ClNO — CID 70013344

IUPAC2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine
SMILESCCC(c1ccccc1)C(c1ccc(Cl)cc1)c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C26H30ClNO/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(27)15-11-21)22-12-16-24(17-13-22)29-19-18-28(2)3/h5-17,25-26H,4,18-19H2,1-3H3
InChIKeyYAFAXBBTSFRQLU-UHFFFAOYSA-N
MW407.99 g/mol
LogP6.61
Rot. Bonds9

About 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine

2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine (PubChem CID 70013344) has the molecular formula C26H30ClNO and a molecular weight of 407.99 g/mol. Its IUPAC name is 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine
PubChem CID70013344
Molecular FormulaC26H30ClNO
Molecular Weight407.99 g/mol
Exact Mass407.20
IUPAC Name2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine
SMILESCCC(c1ccccc1)C(c1ccc(Cl)cc1)c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C26H30ClNO/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(27)15-11-21)22-12-16-24(17-13-22)29-19-18-28(2)3/h5-17,25-26H,4,18-19H2,1-3H3
InChIKeyYAFAXBBTSFRQLU-UHFFFAOYSA-N
XLogP6.61
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.99
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine 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

1-chloro-4-[1-(4-ethoxyphenyl)-2-phenylbutyl]benzene
CID 18518445
3-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbutyl]phenol
CID 123134411
2-[4-(1,3-diphenylpentan-2-yl)phenoxy]-N,N-dimethylethanamine
CID 143961238
2-[(4-chlorophenyl)-phenylmethoxy]-N,N-dimethylethanamine
CID 29152
N,N-dimethyl-2-[4-(1-phenylprop-2-enyl)phenoxy]ethanamine
CID 143961107
(1S)-2-[2-(4-chlorophenoxy)ethyl-methylamino]-1-phenylethanol
CID 2106515
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-2-en-1-ol
CID 123847593
(4-chlorophenyl)-[4-[2-(dimethylamino)ethoxy]phenyl]borinic acid
CID 66918163
N-[2-(4-chlorophenoxy)ethyl]-N-methyl-3-phenylbutanamide
CID 112792657
bis[4-[1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbutyl]phenyl] sulfate
CID 172991453
N,N-bis(4-chlorophenyl)-4-[2-(4-propan-2-ylphenoxy)ethoxy]aniline
CID 90397573
3-[(1R,2R)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-3-enyl]phenol
CID 101392610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine (CID 70013344) is 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine is CCC(c1ccccc1)C(c1ccc(Cl)cc1)c1ccc(OCCN(C)C)cc1.
What is the InChIKey of 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine?
The InChIKey is YAFAXBBTSFRQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClNO/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(27)15-11-21)22-12-16-24(17-13-22)29-19-18-28(2)3/h5-17,25-26H,4,18-19H2,1-3H3.
What are the key properties of 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine?
2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 407.99 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-chlorophenyl)-2-phenylbutyl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 70013344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).