1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine

C13H22N4 — CID 99635547

IUPAC1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC1=CCC[C@H](C)[C@@H]1CNCc1nncn1C
InChIInChI=1S/C13H22N4/c1-10-5-4-6-11(2)12(10)7-14-8-13-16-15-9-17(13)3/h5,9,11-12,14H,4,6-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyRNVYGBHACZKEJR-NWDGAFQWSA-N
MW234.35 g/mol
LogP1.90
Rot. Bonds4

About 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine

1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine (PubChem CID 99635547) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
PubChem CID99635547
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
SMILESCC1=CCC[C@H](C)[C@@H]1CNCc1nncn1C
InChIInChI=1S/C13H22N4/c1-10-5-4-6-11(2)12(10)7-14-8-13-16-15-9-17(13)3/h5,9,11-12,14H,4,6-8H2,1-3H3/t11-,12+/m0/s1
InChIKeyRNVYGBHACZKEJR-NWDGAFQWSA-N
XLogP1.90
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.90
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 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The IUPAC name of 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine (CID 99635547) is 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine is CC1=CCC[C@H](C)[C@@H]1CNCc1nncn1C.
What is the InChIKey of 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
The InChIKey is RNVYGBHACZKEJR-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H22N4/c1-10-5-4-6-11(2)12(10)7-14-8-13-16-15-9-17(13)3/h5,9,11-12,14H,4,6-8H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine?
1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine has a molecular weight of 234.35 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6S)-2,6-dimethylcyclohex-2-en-1-yl]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine is sourced from PubChem (CID 99635547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).