(1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine

C15H16N4O — CID 164599725

IUPAC(1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine
SMILESCOc1ccc2c(c1)nnn2-c1ccc([C@H](C)N)cc1
InChIInChI=1S/C15H16N4O/c1-10(16)11-3-5-12(6-4-11)19-15-8-7-13(20-2)9-14(15)17-18-19/h3-10H,16H2,1-2H3/t10-/m0/s1
InChIKeyGBPVLZKKNGXYPS-JTQLQIEISA-N
MW268.32 g/mol
LogP2.45
Rot. Bonds3

About (1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine

(1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine (PubChem CID 164599725) has the molecular formula C15H16N4O and a molecular weight of 268.32 g/mol. Its IUPAC name is (1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine
PubChem CID164599725
Molecular FormulaC15H16N4O
Molecular Weight268.32 g/mol
Exact Mass268.13
IUPAC Name(1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine
SMILESCOc1ccc2c(c1)nnn2-c1ccc([C@H](C)N)cc1
InChIInChI=1S/C15H16N4O/c1-10(16)11-3-5-12(6-4-11)19-15-8-7-13(20-2)9-14(15)17-18-19/h3-10H,16H2,1-2H3/t10-/m0/s1
InChIKeyGBPVLZKKNGXYPS-JTQLQIEISA-N
XLogP2.45
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-(5-methoxybenzotriazol-1-yl)phenyl]sulfonylformamide
CID 175462571
1-tert-butyl-5-methoxybenzotriazole
CID 134294764
(1S)-1-(5-methoxy-1-propan-2-ylbenzimidazol-2-yl)ethanamine
CID 83858310
[3-(5-methoxybenzotriazol-1-yl)phenyl]sulfamoyl carbamate
CID 175462596
ethyl 2-(5-methoxybenzotriazol-1-yl)benzoate
CID 102097625
1-(3-methoxyphenyl)triazolo[4,5-c]pyridine
CID 117159499
1-(3-methoxyphenyl)benzotriazole-5-carboxylic acid
CID 29077186
2-methoxy-4-(6-methoxybenzotriazol-1-yl)phenol
CID 132608233
2-(5-methoxybenzotriazol-1-yl)acetaldehyde
CID 83829654
(1R)-1-[4-(3,5-dimethoxyphenoxy)phenyl]ethanamine
CID 78938156
carbamoyl 6-(5-methoxybenzotriazol-1-yl)-3,4-dihydro-1H-isoquinoline-2-sulfonate
CID 175462579
[1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine
CID 146627929

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine?
The IUPAC name of (1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine (CID 164599725) is (1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine?
The canonical SMILES for (1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine is COc1ccc2c(c1)nnn2-c1ccc([C@H](C)N)cc1.
What is the InChIKey of (1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine?
The InChIKey is GBPVLZKKNGXYPS-JTQLQIEISA-N. The full InChI is InChI=1S/C15H16N4O/c1-10(16)11-3-5-12(6-4-11)19-15-8-7-13(20-2)9-14(15)17-18-19/h3-10H,16H2,1-2H3/t10-/m0/s1.
What are the key properties of (1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine?
(1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine has a molecular weight of 268.32 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(5-methoxybenzotriazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 164599725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).