2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine

C21H26N4O — CID 19098472

IUPAC2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2n[nH]nc2c1
InChIInChI=1S/C21H26N4O/c1-25(12-11-15-9-10-19-20(13-15)23-24-22-19)14-16-5-3-7-18-17(16)6-4-8-21(18)26-2/h4,6,8-10,13,16H,3,5,7,11-12,14H2,1-2H3,(H,22,23,24)
InChIKeyFRWWJVZCIGOMEP-UHFFFAOYSA-N
MW350.47 g/mol
LogP3.56
Rot. Bonds6

About 2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine

2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine (PubChem CID 19098472) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
PubChem CID19098472
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine
SMILESCOc1cccc2c1CCCC2CN(C)CCc1ccc2n[nH]nc2c1
InChIInChI=1S/C21H26N4O/c1-25(12-11-15-9-10-19-20(13-15)23-24-22-19)14-16-5-3-7-18-17(16)6-4-8-21(18)26-2/h4,6,8-10,13,16H,3,5,7,11-12,14H2,1-2H3,(H,22,23,24)
InChIKeyFRWWJVZCIGOMEP-UHFFFAOYSA-N
XLogP3.56
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine?
The IUPAC name of 2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine (CID 19098472) is 2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine?
The canonical SMILES for 2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine is COc1cccc2c1CCCC2CN(C)CCc1ccc2n[nH]nc2c1.
What is the InChIKey of 2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine?
The InChIKey is FRWWJVZCIGOMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O/c1-25(12-11-15-9-10-19-20(13-15)23-24-22-19)14-16-5-3-7-18-17(16)6-4-8-21(18)26-2/h4,6,8-10,13,16H,3,5,7,11-12,14H2,1-2H3,(H,22,23,24).
What are the key properties of 2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine?
2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine has a molecular weight of 350.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-benzotriazol-5-yl)-N-[(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]-N-methylethanamine is sourced from PubChem (CID 19098472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).