1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine

C18H33N5 — CID 56715560

IUPAC1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESCC(CN1CCCCCC1)NCc1nncn1C1CCCCC1
InChIInChI=1S/C18H33N5/c1-16(14-22-11-7-2-3-8-12-22)19-13-18-21-20-15-23(18)17-9-5-4-6-10-17/h15-17,19H,2-14H2,1H3
InChIKeyIMFUHTUGEWGGNL-UHFFFAOYSA-N
MW319.50 g/mol
LogP3.14
Rot. Bonds6

About 1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine

1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine (PubChem CID 56715560) has the molecular formula C18H33N5 and a molecular weight of 319.50 g/mol. Its IUPAC name is 1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
PubChem CID56715560
Molecular FormulaC18H33N5
Molecular Weight319.50 g/mol
Exact Mass319.27
IUPAC Name1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine
SMILESCC(CN1CCCCCC1)NCc1nncn1C1CCCCC1
InChIInChI=1S/C18H33N5/c1-16(14-22-11-7-2-3-8-12-22)19-13-18-21-20-15-23(18)17-9-5-4-6-10-17/h15-17,19H,2-14H2,1H3
InChIKeyIMFUHTUGEWGGNL-UHFFFAOYSA-N
XLogP3.14
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The IUPAC name of 1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine (CID 56715560) is 1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The canonical SMILES for 1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine is CC(CN1CCCCCC1)NCc1nncn1C1CCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
The InChIKey is IMFUHTUGEWGGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5/c1-16(14-22-11-7-2-3-8-12-22)19-13-18-21-20-15-23(18)17-9-5-4-6-10-17/h15-17,19H,2-14H2,1H3.
What are the key properties of 1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine?
1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine has a molecular weight of 319.50 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]propan-2-amine is sourced from PubChem (CID 56715560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).