3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

C19H30N2 — CID 62085434

IUPAC3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)C1CCN(CC2Cc3ccccc3CN2)CC1
InChIInChI=1S/C19H30N2/c1-19(2,3)17-8-10-21(11-9-17)14-18-12-15-6-4-5-7-16(15)13-20-18/h4-7,17-18,20H,8-14H2,1-3H3
InChIKeyGVRSHBSZCBXHED-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.46
Rot. Bonds2

About 3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline

3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 62085434) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID62085434
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCC(C)(C)C1CCN(CC2Cc3ccccc3CN2)CC1
InChIInChI=1S/C19H30N2/c1-19(2,3)17-8-10-21(11-9-17)14-18-12-15-6-4-5-7-16(15)13-20-18/h4-7,17-18,20H,8-14H2,1-3H3
InChIKeyGVRSHBSZCBXHED-UHFFFAOYSA-N
XLogP3.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline (CID 62085434) is 3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is CC(C)(C)C1CCN(CC2Cc3ccccc3CN2)CC1.
What is the InChIKey of 3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is GVRSHBSZCBXHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-19(2,3)17-8-10-21(11-9-17)14-18-12-15-6-4-5-7-16(15)13-20-18/h4-7,17-18,20H,8-14H2,1-3H3.
What are the key properties of 3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline?
3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 286.46 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tert-butylpiperidin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 62085434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).