[1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine

C18H37N3 — CID 83052822

IUPAC[1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine
SMILESCCCC1CCCCN1C1(CN)CCCN(C(C)C)CC1
InChIInChI=1S/C18H37N3/c1-4-8-17-9-5-6-13-21(17)18(15-19)10-7-12-20(14-11-18)16(2)3/h16-17H,4-15,19H2,1-3H3
InChIKeyJMTJFEZQEJXITF-UHFFFAOYSA-N
MW295.51 g/mol
LogP3.23
Rot. Bonds5

About [1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine

[1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine (PubChem CID 83052822) has the molecular formula C18H37N3 and a molecular weight of 295.51 g/mol. Its IUPAC name is [1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine.

Molecular Properties

Compound Name[1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine
PubChem CID83052822
Molecular FormulaC18H37N3
Molecular Weight295.51 g/mol
Exact Mass295.30
IUPAC Name[1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine
SMILESCCCC1CCCCN1C1(CN)CCCN(C(C)C)CC1
InChIInChI=1S/C18H37N3/c1-4-8-17-9-5-6-13-21(17)18(15-19)10-7-12-20(14-11-18)16(2)3/h16-17H,4-15,19H2,1-3H3
InChIKeyJMTJFEZQEJXITF-UHFFFAOYSA-N
XLogP3.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.51
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine?
The IUPAC name of [1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine (CID 83052822) is [1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine.
What is the SMILES notation for [1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine?
The canonical SMILES for [1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine is CCCC1CCCCN1C1(CN)CCCN(C(C)C)CC1.
What is the InChIKey of [1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine?
The InChIKey is JMTJFEZQEJXITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3/c1-4-8-17-9-5-6-13-21(17)18(15-19)10-7-12-20(14-11-18)16(2)3/h16-17H,4-15,19H2,1-3H3.
What are the key properties of [1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine?
[1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine has a molecular weight of 295.51 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-propan-2-yl-4-(2-propylpiperidin-1-yl)azepan-4-yl]methanamine is sourced from PubChem (CID 83052822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).