2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine

C17H29N5O2 — CID 142378502

IUPAC2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine
SMILESCCCC(CCOC(CC)Cn1nc2c(N)ccc(N)c2n1)OC
InChIInChI=1S/C17H29N5O2/c1-4-6-13(23-3)9-10-24-12(5-2)11-22-20-16-14(18)7-8-15(19)17(16)21-22/h7-8,12-13H,4-6,9-11,18-19H2,1-3H3
InChIKeyAAAYYYKTDMHDLA-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.60
Rot. Bonds10

About 2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine

2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine (PubChem CID 142378502) has the molecular formula C17H29N5O2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine.

Molecular Properties

Compound Name2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine
PubChem CID142378502
Molecular FormulaC17H29N5O2
Molecular Weight335.45 g/mol
Exact Mass335.23
IUPAC Name2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine
SMILESCCCC(CCOC(CC)Cn1nc2c(N)ccc(N)c2n1)OC
InChIInChI=1S/C17H29N5O2/c1-4-6-13(23-3)9-10-24-12(5-2)11-22-20-16-14(18)7-8-15(19)17(16)21-22/h7-8,12-13H,4-6,9-11,18-19H2,1-3H3
InChIKeyAAAYYYKTDMHDLA-UHFFFAOYSA-N
XLogP2.60
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine?
The IUPAC name of 2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine (CID 142378502) is 2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine.
What is the SMILES notation for 2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine?
The canonical SMILES for 2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine is CCCC(CCOC(CC)Cn1nc2c(N)ccc(N)c2n1)OC.
What is the InChIKey of 2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine?
The InChIKey is AAAYYYKTDMHDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O2/c1-4-6-13(23-3)9-10-24-12(5-2)11-22-20-16-14(18)7-8-15(19)17(16)21-22/h7-8,12-13H,4-6,9-11,18-19H2,1-3H3.
What are the key properties of 2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine?
2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine has a molecular weight of 335.45 g/mol, XLogP of 2.60, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyhexoxy)butyl]benzotriazole-4,7-diamine is sourced from PubChem (CID 142378502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).