1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane

C26H53ClN2 — CID 145267941

IUPAC1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane
SMILESCC.CC.CC.CC.CC1(C)CCN(C2CCNCC2)C1.Cc1ccc(Cl)cc1
InChIInChI=1S/C11H22N2.C7H7Cl.4C2H6/c1-11(2)5-8-13(9-11)10-3-6-12-7-4-10;1-6-2-4-7(8)5-3-6;4*1-2/h10,12H,3-9H2,1-2H3;2-5H,1H3;4*1-2H3
InChIKeyXNWTWKHAYQMBLF-UHFFFAOYSA-N
MW429.18 g/mol
LogP8.22
Rot. Bonds1

About 1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane

1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane (PubChem CID 145267941) has the molecular formula C26H53ClN2 and a molecular weight of 429.18 g/mol. Its IUPAC name is 1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane.

Molecular Properties

Compound Name1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane
PubChem CID145267941
Molecular FormulaC26H53ClN2
Molecular Weight429.18 g/mol
Exact Mass428.39
IUPAC Name1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane
SMILESCC.CC.CC.CC.CC1(C)CCN(C2CCNCC2)C1.Cc1ccc(Cl)cc1
InChIInChI=1S/C11H22N2.C7H7Cl.4C2H6/c1-11(2)5-8-13(9-11)10-3-6-12-7-4-10;1-6-2-4-7(8)5-3-6;4*1-2/h10,12H,3-9H2,1-2H3;2-5H,1H3;4*1-2H3
InChIKeyXNWTWKHAYQMBLF-UHFFFAOYSA-N
XLogP8.22
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.18
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane?
The IUPAC name of 1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane (CID 145267941) is 1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane.
What is the SMILES notation for 1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane?
The canonical SMILES for 1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane is CC.CC.CC.CC.CC1(C)CCN(C2CCNCC2)C1.Cc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane?
The InChIKey is XNWTWKHAYQMBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2.C7H7Cl.4C2H6/c1-11(2)5-8-13(9-11)10-3-6-12-7-4-10;1-6-2-4-7(8)5-3-6;4*1-2/h10,12H,3-9H2,1-2H3;2-5H,1H3;4*1-2H3.
What are the key properties of 1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane?
1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane has a molecular weight of 429.18 g/mol, XLogP of 8.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylbenzene;4-(3,3-dimethylpyrrolidin-1-yl)piperidine;ethane is sourced from PubChem (CID 145267941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).