[1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine

C14H18N4O — CID 115058168

IUPAC[1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine
SMILESCOc1cccc(-n2nnc3c2CCC(CN)C3)c1
InChIInChI=1S/C14H18N4O/c1-19-12-4-2-3-11(8-12)18-14-6-5-10(9-15)7-13(14)16-17-18/h2-4,8,10H,5-7,9,15H2,1H3
InChIKeyANTSBODBUNDTRS-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.34
Rot. Bonds3

About [1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine

[1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine (PubChem CID 115058168) has the molecular formula C14H18N4O and a molecular weight of 258.32 g/mol. Its IUPAC name is [1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine.

Molecular Properties

Compound Name[1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine
PubChem CID115058168
Molecular FormulaC14H18N4O
Molecular Weight258.32 g/mol
Exact Mass258.15
IUPAC Name[1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine
SMILESCOc1cccc(-n2nnc3c2CCC(CN)C3)c1
InChIInChI=1S/C14H18N4O/c1-19-12-4-2-3-11(8-12)18-14-6-5-10(9-15)7-13(14)16-17-18/h2-4,8,10H,5-7,9,15H2,1H3
InChIKeyANTSBODBUNDTRS-UHFFFAOYSA-N
XLogP1.34
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol
CID 84704538
4-[5-(aminomethyl)-4,5,6,7-tetrahydrobenzotriazol-1-yl]phenol
CID 84704539
[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanamine
CID 28911796
[1-(3-methoxyphenyl)-5-(oxolan-2-yl)triazol-4-yl]methanamine
CID 82197241
1-(3-methoxyphenyl)-6-methyl-3-propyl-4,5,6,7-tetrahydroindazole
CID 141028865
[3-[(3-methoxyphenyl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanamine
CID 105392071
1-(3-methoxyphenyl)-6-propan-2-yl-3-propyl-4,5,6,7-tetrahydroindazole
CID 141028869
1-(3-methoxyphenyl)-5-propan-2-yltriazol-4-amine
CID 79501179
[5-(3-chlorophenyl)-1-(3-methoxyphenyl)triazol-4-yl]methanamine
CID 94937736
[1-(3-methoxyphenyl)-5-(4-methylphenyl)triazol-4-yl]methanol
CID 56769452
4-(chloromethyl)-1-(3-methoxyphenyl)-5-(4-methoxyphenyl)triazole
CID 56769684
N-ethyl-1-(3-methoxyphenyl)-4,5,6,7-tetrahydroindazol-4-amine
CID 114797992

Frequently Asked Questions

What is the IUPAC name of [1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine?
The IUPAC name of [1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine (CID 115058168) is [1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine.
What is the SMILES notation for [1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine?
The canonical SMILES for [1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine is COc1cccc(-n2nnc3c2CCC(CN)C3)c1.
What is the InChIKey of [1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine?
The InChIKey is ANTSBODBUNDTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O/c1-19-12-4-2-3-11(8-12)18-14-6-5-10(9-15)7-13(14)16-17-18/h2-4,8,10H,5-7,9,15H2,1H3.
What are the key properties of [1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine?
[1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine has a molecular weight of 258.32 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-methoxyphenyl)-4,5,6,7-tetrahydrobenzotriazol-5-yl]methanamine is sourced from PubChem (CID 115058168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).