4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine

C17H28ClN3 — CID 66453182

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine
SMILESCNC(C)C(C)(C)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H28ClN3/c1-14(19-4)17(2,3)13-20-8-10-21(11-9-20)16-7-5-6-15(18)12-16/h5-7,12,14,19H,8-11,13H2,1-4H3
InChIKeyKIKABZZAJKUEEK-UHFFFAOYSA-N
MW309.88 g/mol
LogP3.10
Rot. Bonds5

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine

4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine (PubChem CID 66453182) has the molecular formula C17H28ClN3 and a molecular weight of 309.88 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine
PubChem CID66453182
Molecular FormulaC17H28ClN3
Molecular Weight309.88 g/mol
Exact Mass309.20
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine
SMILESCNC(C)C(C)(C)CN1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C17H28ClN3/c1-14(19-4)17(2,3)13-20-8-10-21(11-9-20)16-7-5-6-15(18)12-16/h5-7,12,14,19H,8-11,13H2,1-4H3
InChIKeyKIKABZZAJKUEEK-UHFFFAOYSA-N
XLogP3.10
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.88
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine
CID 66453832
3-[4-(3-chlorophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-ol
CID 62270193
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylbutan-2-amine
CID 79810940
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-cyclopropylpropan-2-amine
CID 60866133
(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-ol
CID 39357220
2-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpropan-1-amine
CID 55069987
2-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]pyrimidine
CID 171909306
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
1-[4-(3-chlorophenyl)piperazin-1-yl]propan-2-one
CID 60649957
2-[4-(3-chlorophenyl)piperazin-1-yl]-2-methylpropan-1-amine
CID 9161461
3-[4-(3-chlorophenyl)piperazin-1-yl]propanenitrile
CID 12726738
(2S)-2-amino-N-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide;trihydrochloride
CID 119903725

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine (CID 66453182) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine is CNC(C)C(C)(C)CN1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine?
The InChIKey is KIKABZZAJKUEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN3/c1-14(19-4)17(2,3)13-20-8-10-21(11-9-20)16-7-5-6-15(18)12-16/h5-7,12,14,19H,8-11,13H2,1-4H3.
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine?
4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine has a molecular weight of 309.88 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-N,3,3-trimethylbutan-2-amine is sourced from PubChem (CID 66453182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).