3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine

C17H29N3 — CID 82171540

IUPAC3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine
SMILESCC(C)N(Cc1ccccc1)CC1CN(C)CCC1N
InChIInChI=1S/C17H29N3/c1-14(2)20(11-15-7-5-4-6-8-15)13-16-12-19(3)10-9-17(16)18/h4-8,14,16-17H,9-13,18H2,1-3H3
InChIKeyXSMHXROQDLCKJV-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.18
Rot. Bonds5

About 3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine

3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine (PubChem CID 82171540) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine.

Molecular Properties

Compound Name3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine
PubChem CID82171540
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine
SMILESCC(C)N(Cc1ccccc1)CC1CN(C)CCC1N
InChIInChI=1S/C17H29N3/c1-14(2)20(11-15-7-5-4-6-8-15)13-16-12-19(3)10-9-17(16)18/h4-8,14,16-17H,9-13,18H2,1-3H3
InChIKeyXSMHXROQDLCKJV-UHFFFAOYSA-N
XLogP2.18
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine?
The IUPAC name of 3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine (CID 82171540) is 3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine.
What is the SMILES notation for 3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine?
The canonical SMILES for 3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine is CC(C)N(Cc1ccccc1)CC1CN(C)CCC1N.
What is the InChIKey of 3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine?
The InChIKey is XSMHXROQDLCKJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-14(2)20(11-15-7-5-4-6-8-15)13-16-12-19(3)10-9-17(16)18/h4-8,14,16-17H,9-13,18H2,1-3H3.
What are the key properties of 3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine?
3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine has a molecular weight of 275.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(propan-2-yl)amino]methyl]-1-methylpiperidin-4-amine is sourced from PubChem (CID 82171540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).