3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane

C19H43N3 — CID 170629385

IUPAC3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane
SMILESCC.CCCC(CCNC)CN1CCN(C(C)C)CC1(C)C
InChIInChI=1S/C17H37N3.C2H6/c1-7-8-16(9-10-18-6)13-20-12-11-19(15(2)3)14-17(20,4)5;1-2/h15-16,18H,7-14H2,1-6H3;1-2H3
InChIKeyVNPXJXPPIOMNAF-UHFFFAOYSA-N
MW313.57 g/mol
LogP3.84
Rot. Bonds8

About 3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane

3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane (PubChem CID 170629385) has the molecular formula C19H43N3 and a molecular weight of 313.57 g/mol. Its IUPAC name is 3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane.

Molecular Properties

Compound Name3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane
PubChem CID170629385
Molecular FormulaC19H43N3
Molecular Weight313.57 g/mol
Exact Mass313.35
IUPAC Name3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane
SMILESCC.CCCC(CCNC)CN1CCN(C(C)C)CC1(C)C
InChIInChI=1S/C17H37N3.C2H6/c1-7-8-16(9-10-18-6)13-20-12-11-19(15(2)3)14-17(20,4)5;1-2/h15-16,18H,7-14H2,1-6H3;1-2H3
InChIKeyVNPXJXPPIOMNAF-UHFFFAOYSA-N
XLogP3.84
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.57
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane?
The IUPAC name of 3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane (CID 170629385) is 3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane.
What is the SMILES notation for 3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane?
The canonical SMILES for 3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane is CC.CCCC(CCNC)CN1CCN(C(C)C)CC1(C)C.
What is the InChIKey of 3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane?
The InChIKey is VNPXJXPPIOMNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37N3.C2H6/c1-7-8-16(9-10-18-6)13-20-12-11-19(15(2)3)14-17(20,4)5;1-2/h15-16,18H,7-14H2,1-6H3;1-2H3.
What are the key properties of 3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane?
3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane has a molecular weight of 313.57 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-dimethyl-4-propan-2-ylpiperazin-1-yl)methyl]-N-methylhexan-1-amine;ethane is sourced from PubChem (CID 170629385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).