4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole

C19H17N7O — CID 174354658

IUPAC4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole
SMILESNCc1ccc(O)c(-n2nc3ccccc3n2)c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H12N4O.C6H5N3/c14-8-9-5-6-13(18)12(7-9)17-15-10-3-1-2-4-11(10)16-17;1-2-4-6-5(3-1)7-9-8-6/h1-7,18H,8,14H2;1-4H,(H,7,8,9)
InChIKeyITDYWQFJVCFKSX-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.54
Rot. Bonds2

About 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole

4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole (PubChem CID 174354658) has the molecular formula C19H17N7O and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole.

Molecular Properties

Compound Name4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole
PubChem CID174354658
Molecular FormulaC19H17N7O
Molecular Weight359.39 g/mol
Exact Mass359.15
IUPAC Name4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole
SMILESNCc1ccc(O)c(-n2nc3ccccc3n2)c1.c1ccc2n[nH]nc2c1
InChIInChI=1S/C13H12N4O.C6H5N3/c14-8-9-5-6-13(18)12(7-9)17-15-10-3-1-2-4-11(10)16-17;1-2-4-6-5(3-1)7-9-8-6/h1-7,18H,8,14H2;1-4H,(H,7,8,9)
InChIKeyITDYWQFJVCFKSX-UHFFFAOYSA-N
XLogP2.54
TPSA118.53 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-(benzotriazol-2-yl)-4-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]phenol
CID 20596233
4-(aminomethyl)-2-(5,6-dichlorobenzotriazol-2-yl)phenol
CID 152701101
2H-benzotriazole;2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylprop-2-enoate
CID 160643986
[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methanesulfonic acid
CID 139877706
2-(benzotriazol-2-yl)-4-phosphanylphenol
CID 175937405
4-[(4-anilinoanilino)methyl]-2-(benzotriazol-2-yl)phenol
CID 21093204
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2-methylpropanoate
CID 20700804
4-(aminomethyl)-2-(benzotriazol-2-yl)-6-tert-butylphenol
CID 152674943
2-(benzotriazol-2-yl)-4-methylphenol;ethane
CID 91212938
4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol
CID 69346723
2-[3-(benzotriazol-2-yl)-4-hydroxyphenyl]ethyl 2,4-dimethylpentanoate
CID 170402792
2-[[3-(benzotriazol-2-yl)-4-hydroxyphenyl]methyl]-3,3-dimethylbutanoic acid
CID 151419308

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole?
The IUPAC name of 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole (CID 174354658) is 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole.
What is the SMILES notation for 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole?
The canonical SMILES for 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole is NCc1ccc(O)c(-n2nc3ccccc3n2)c1.c1ccc2n[nH]nc2c1.
What is the InChIKey of 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole?
The InChIKey is ITDYWQFJVCFKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O.C6H5N3/c14-8-9-5-6-13(18)12(7-9)17-15-10-3-1-2-4-11(10)16-17;1-2-4-6-5(3-1)7-9-8-6/h1-7,18H,8,14H2;1-4H,(H,7,8,9).
What are the key properties of 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole?
4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole has a molecular weight of 359.39 g/mol, XLogP of 2.54, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-(benzotriazol-2-yl)phenol;2H-benzotriazole is sourced from PubChem (CID 174354658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).