1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride

C16H25ClN4 — CID 57401123

IUPAC1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride
SMILESCC1(C)CCCN(CCCn2nnc3ccccc32)C1.Cl
InChIInChI=1S/C16H24N4.ClH/c1-16(2)9-5-10-19(13-16)11-6-12-20-15-8-4-3-7-14(15)17-18-20;/h3-4,7-8H,5-6,9-13H2,1-2H3;1H
InChIKeyISPJCNFCCDWYPR-UHFFFAOYSA-N
MW308.86 g/mol
LogP3.37
Rot. Bonds4

About 1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride

1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride (PubChem CID 57401123) has the molecular formula C16H25ClN4 and a molecular weight of 308.86 g/mol. Its IUPAC name is 1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride.

Molecular Properties

Compound Name1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride
PubChem CID57401123
Molecular FormulaC16H25ClN4
Molecular Weight308.86 g/mol
Exact Mass308.18
IUPAC Name1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride
SMILESCC1(C)CCCN(CCCn2nnc3ccccc32)C1.Cl
InChIInChI=1S/C16H24N4.ClH/c1-16(2)9-5-10-19(13-16)11-6-12-20-15-8-4-3-7-14(15)17-18-20;/h3-4,7-8H,5-6,9-13H2,1-2H3;1H
InChIKeyISPJCNFCCDWYPR-UHFFFAOYSA-N
XLogP3.37
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.86
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride?
The IUPAC name of 1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride (CID 57401123) is 1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride.
What is the SMILES notation for 1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride?
The canonical SMILES for 1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride is CC1(C)CCCN(CCCn2nnc3ccccc32)C1.Cl.
What is the InChIKey of 1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride?
The InChIKey is ISPJCNFCCDWYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4.ClH/c1-16(2)9-5-10-19(13-16)11-6-12-20-15-8-4-3-7-14(15)17-18-20;/h3-4,7-8H,5-6,9-13H2,1-2H3;1H.
What are the key properties of 1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride?
1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride has a molecular weight of 308.86 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,3-dimethylpiperidin-1-yl)propyl]benzotriazole;hydrochloride is sourced from PubChem (CID 57401123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).