2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol

C17H19ClN4O — CID 174785716

IUPAC2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(CN)cc1-n1nc2ccc(Cl)cc2n1
InChIInChI=1S/C17H19ClN4O/c1-17(2,10-23)13-5-3-11(9-19)7-16(13)22-20-14-6-4-12(18)8-15(14)21-22/h3-8,23H,9-10,19H2,1-2H3
InChIKeyGLEJRJFMLRCVGD-UHFFFAOYSA-N
MW330.82 g/mol
LogP2.80
Rot. Bonds4

About 2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol

2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol (PubChem CID 174785716) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol
PubChem CID174785716
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol
SMILESCC(C)(CO)c1ccc(CN)cc1-n1nc2ccc(Cl)cc2n1
InChIInChI=1S/C17H19ClN4O/c1-17(2,10-23)13-5-3-11(9-19)7-16(13)22-20-14-6-4-12(18)8-15(14)21-22/h3-8,23H,9-10,19H2,1-2H3
InChIKeyGLEJRJFMLRCVGD-UHFFFAOYSA-N
XLogP2.80
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol?
The IUPAC name of 2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol (CID 174785716) is 2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol?
The canonical SMILES for 2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol is CC(C)(CO)c1ccc(CN)cc1-n1nc2ccc(Cl)cc2n1.
What is the InChIKey of 2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol?
The InChIKey is GLEJRJFMLRCVGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-17(2,10-23)13-5-3-11(9-19)7-16(13)22-20-14-6-4-12(18)8-15(14)21-22/h3-8,23H,9-10,19H2,1-2H3.
What are the key properties of 2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol?
2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol has a molecular weight of 330.82 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-(5-chlorobenzotriazol-2-yl)phenyl]-2-methylpropan-1-ol is sourced from PubChem (CID 174785716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).