1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane

C18H31ClN2 — CID 176717104

IUPAC1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane
SMILESCC.CC(C)CC(c1ccc(Cl)cc1)N1CCNC(C)C1
InChIInChI=1S/C16H25ClN2.C2H6/c1-12(2)10-16(14-4-6-15(17)7-5-14)19-9-8-18-13(3)11-19;1-2/h4-7,12-13,16,18H,8-11H2,1-3H3;1-2H3
InChIKeyOAVKCDZXPFTXHA-UHFFFAOYSA-N
MW310.91 g/mol
LogP4.75
Rot. Bonds4

About 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane

1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane (PubChem CID 176717104) has the molecular formula C18H31ClN2 and a molecular weight of 310.91 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane
PubChem CID176717104
Molecular FormulaC18H31ClN2
Molecular Weight310.91 g/mol
Exact Mass310.22
IUPAC Name1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane
SMILESCC.CC(C)CC(c1ccc(Cl)cc1)N1CCNC(C)C1
InChIInChI=1S/C16H25ClN2.C2H6/c1-12(2)10-16(14-4-6-15(17)7-5-14)19-9-8-18-13(3)11-19;1-2/h4-7,12-13,16,18H,8-11H2,1-3H3;1-2H3
InChIKeyOAVKCDZXPFTXHA-UHFFFAOYSA-N
XLogP4.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.91
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane 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-[1-(4-chlorophenyl)propyl]-3-methylpiperazine
CID 65418511
1-[1-(4-chlorophenyl)ethyl]-3-methylpiperazine
CID 64925953
1-[bis(4-chlorophenyl)methyl]-3-methylpiperazine;methanol
CID 170615369
1-[1-(4-chlorophenyl)-3-methylbutyl]pyrrolidine;hydrochloride
CID 3057474
1-[(1R)-3-methyl-1-(4-propan-2-ylphenyl)butyl]piperazine;dihydrochloride
CID 171286892
2-(4-tert-butylphenyl)-2-(3-methylpiperazin-1-yl)ethanol
CID 83978628
2-(3,4-dichlorophenyl)-N,N-diethyl-2-(3-methylpiperazin-1-yl)ethanamine
CID 83978693
3-methyl-1-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine
CID 176717060
4-[2-(dimethylamino)-1-(3-methylpiperazin-1-yl)ethyl]-N,N-dimethylaniline
CID 83977901
2-(4-tert-butylphenyl)-N,N-dimethyl-2-(3-methylpiperazin-1-yl)ethanamine
CID 83978630
1-[1-(4-fluorophenyl)-3-methylbutyl]piperazine
CID 82297595
(3S)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-methylpiperazine
CID 96801118

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane?
The IUPAC name of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane (CID 176717104) is 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane.
What is the SMILES notation for 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane?
The canonical SMILES for 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane is CC.CC(C)CC(c1ccc(Cl)cc1)N1CCNC(C)C1.
What is the InChIKey of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane?
The InChIKey is OAVKCDZXPFTXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2.C2H6/c1-12(2)10-16(14-4-6-15(17)7-5-14)19-9-8-18-13(3)11-19;1-2/h4-7,12-13,16,18H,8-11H2,1-3H3;1-2H3.
What are the key properties of 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane?
1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane has a molecular weight of 310.91 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)-3-methylbutyl]-3-methylpiperazine;ethane is sourced from PubChem (CID 176717104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).