1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine

C21H27ClFN — CID 173233002

IUPAC1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine
SMILESCCN(CC)C(c1cccc(Cl)c1)C(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H27ClFN/c1-5-24(6-2)21(17-8-7-9-18(22)14-17)20(15(3)4)16-10-12-19(23)13-11-16/h7-15,20-21H,5-6H2,1-4H3
InChIKeyVZXNIAQCGVCKAT-UHFFFAOYSA-N
MW347.91 g/mol
LogP6.30
Rot. Bonds7

About 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine

1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine (PubChem CID 173233002) has the molecular formula C21H27ClFN and a molecular weight of 347.91 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine
PubChem CID173233002
Molecular FormulaC21H27ClFN
Molecular Weight347.91 g/mol
Exact Mass347.18
IUPAC Name1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine
SMILESCCN(CC)C(c1cccc(Cl)c1)C(c1ccc(F)cc1)C(C)C
InChIInChI=1S/C21H27ClFN/c1-5-24(6-2)21(17-8-7-9-18(22)14-17)20(15(3)4)16-10-12-19(23)13-11-16/h7-15,20-21H,5-6H2,1-4H3
InChIKeyVZXNIAQCGVCKAT-UHFFFAOYSA-N
XLogP6.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.91
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-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

Chlorcyclizine
CID 2710
3-(3-chlorophenyl)-N,N-dimethyl-2,3-dihydro-1H-inden-1-amine;hydrochloride
CID 45260325
Chlorcyclizine, (R)-
CID 688438
Chlorcyclizine, (S)-
CID 688437
[(E)-3-(3-Chloro-4-cyclohexyl-phenyl)-allyl]-cyclohexyl-ethyl-amine
CID 6439331
4-(4-chloro-3-fluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 9882047
(S)-(3-chlorophenyl)-[(2S)-1-[1-(3,5-difluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 10193971
(S)-(3-chlorophenyl)-[(2S)-1-(1-phenylpentyl)azetidin-2-yl]methanamine
CID 44337163
(S)-(3-chlorophenyl)-[(2S)-1-[1-(3-fluorophenyl)pentyl]azetidin-2-yl]methanamine
CID 44337249
(S)-(3-chlorophenyl)-[(2S)-1-(1-phenylhexyl)azetidin-2-yl]methanamine
CID 44337513
(1-(3-chloro-4-fluorophenyl)cyclohexyl)-N,N-dimethylmethanamine
CID 53317168
1-[(R)-(4-chlorophenyl)-phenylmethyl]-4-ethylpiperazine
CID 118119339

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine?
The IUPAC name of 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine (CID 173233002) is 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine is CCN(CC)C(c1cccc(Cl)c1)C(c1ccc(F)cc1)C(C)C.
What is the InChIKey of 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine?
The InChIKey is VZXNIAQCGVCKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN/c1-5-24(6-2)21(17-8-7-9-18(22)14-17)20(15(3)4)16-10-12-19(23)13-11-16/h7-15,20-21H,5-6H2,1-4H3.
What are the key properties of 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine?
1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine has a molecular weight of 347.91 g/mol, XLogP of 6.30, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N,N-diethyl-2-(4-fluorophenyl)-3-methylbutan-1-amine is sourced from PubChem (CID 173233002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).