N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

C17H28N4 — CID 91662181

IUPACN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCC1=CCCC(C)C1CNC(C)c1nnc2n1CCCC2
InChIInChI=1S/C17H28N4/c1-12-7-6-8-13(2)15(12)11-18-14(3)17-20-19-16-9-4-5-10-21(16)17/h7,13-15,18H,4-6,8-11H2,1-3H3
InChIKeyDHEFTPGBHHMEGM-UHFFFAOYSA-N
MW288.44 g/mol
LogP3.26
Rot. Bonds4

About N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (PubChem CID 91662181) has the molecular formula C17H28N4 and a molecular weight of 288.44 g/mol. Its IUPAC name is N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
PubChem CID91662181
Molecular FormulaC17H28N4
Molecular Weight288.44 g/mol
Exact Mass288.23
IUPAC NameN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
SMILESCC1=CCCC(C)C1CNC(C)c1nnc2n1CCCC2
InChIInChI=1S/C17H28N4/c1-12-7-6-8-13(2)15(12)11-18-14(3)17-20-19-16-9-4-5-10-21(16)17/h7,13-15,18H,4-6,8-11H2,1-3H3
InChIKeyDHEFTPGBHHMEGM-UHFFFAOYSA-N
XLogP3.26
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The IUPAC name of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine (CID 91662181) is N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine.
What is the SMILES notation for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The canonical SMILES for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is CC1=CCCC(C)C1CNC(C)c1nnc2n1CCCC2.
What is the InChIKey of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
The InChIKey is DHEFTPGBHHMEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4/c1-12-7-6-8-13(2)15(12)11-18-14(3)17-20-19-16-9-4-5-10-21(16)17/h7,13-15,18H,4-6,8-11H2,1-3H3.
What are the key properties of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine?
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine has a molecular weight of 288.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine is sourced from PubChem (CID 91662181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).