1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride

C18H28ClN5 — CID 120781977

IUPAC1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCc1cc(C)cc(-n2ncc(CN3CCC(N)C(C)(C)C3)n2)c1.Cl
InChIInChI=1S/C18H27N5.ClH/c1-13-7-14(2)9-16(8-13)23-20-10-15(21-23)11-22-6-5-17(19)18(3,4)12-22;/h7-10,17H,5-6,11-12,19H2,1-4H3;1H
InChIKeyHSBTUYHGUYYXMT-UHFFFAOYSA-N
MW349.91 g/mol
LogP2.87
Rot. Bonds3

About 1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride

1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride (PubChem CID 120781977) has the molecular formula C18H28ClN5 and a molecular weight of 349.91 g/mol. Its IUPAC name is 1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride.

Molecular Properties

Compound Name1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
PubChem CID120781977
Molecular FormulaC18H28ClN5
Molecular Weight349.91 g/mol
Exact Mass349.20
IUPAC Name1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
SMILESCc1cc(C)cc(-n2ncc(CN3CCC(N)C(C)(C)C3)n2)c1.Cl
InChIInChI=1S/C18H27N5.ClH/c1-13-7-14(2)9-16(8-13)23-20-10-15(21-23)11-22-6-5-17(19)18(3,4)12-22;/h7-10,17H,5-6,11-12,19H2,1-4H3;1H
InChIKeyHSBTUYHGUYYXMT-UHFFFAOYSA-N
XLogP2.87
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.91
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The IUPAC name of 1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride (CID 120781977) is 1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride.
What is the SMILES notation for 1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The canonical SMILES for 1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride is Cc1cc(C)cc(-n2ncc(CN3CCC(N)C(C)(C)C3)n2)c1.Cl.
What is the InChIKey of 1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
The InChIKey is HSBTUYHGUYYXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5.ClH/c1-13-7-14(2)9-16(8-13)23-20-10-15(21-23)11-22-6-5-17(19)18(3,4)12-22;/h7-10,17H,5-6,11-12,19H2,1-4H3;1H.
What are the key properties of 1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride?
1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride has a molecular weight of 349.91 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3,5-dimethylphenyl)triazol-4-yl]methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride is sourced from PubChem (CID 120781977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).