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

C16H27N5O2 — CID 135135827

IUPAC2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine
SMILESCCCC(CCOC(C)Cn1nc2c(N)ccc(N)c2n1)OC
InChIInChI=1S/C16H27N5O2/c1-4-5-12(22-3)8-9-23-11(2)10-21-19-15-13(17)6-7-14(18)16(15)20-21/h6-7,11-12H,4-5,8-10,17-18H2,1-3H3
InChIKeyMXWHPWWLNSPDJO-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.21
Rot. Bonds9

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

2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine (PubChem CID 135135827) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine.

Molecular Properties

Compound Name2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine
PubChem CID135135827
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine
SMILESCCCC(CCOC(C)Cn1nc2c(N)ccc(N)c2n1)OC
InChIInChI=1S/C16H27N5O2/c1-4-5-12(22-3)8-9-23-11(2)10-21-19-15-13(17)6-7-14(18)16(15)20-21/h6-7,11-12H,4-5,8-10,17-18H2,1-3H3
InChIKeyMXWHPWWLNSPDJO-UHFFFAOYSA-N
XLogP2.21
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.21
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)propyl]benzotriazole-4,7-diamine?
The IUPAC name of 2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine (CID 135135827) is 2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine.
What is the SMILES notation for 2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine?
The canonical SMILES for 2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine is CCCC(CCOC(C)Cn1nc2c(N)ccc(N)c2n1)OC.
What is the InChIKey of 2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine?
The InChIKey is MXWHPWWLNSPDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-4-5-12(22-3)8-9-23-11(2)10-21-19-15-13(17)6-7-14(18)16(15)20-21/h6-7,11-12H,4-5,8-10,17-18H2,1-3H3.
What are the key properties of 2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine?
2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine has a molecular weight of 321.43 g/mol, XLogP of 2.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxyhexoxy)propyl]benzotriazole-4,7-diamine is sourced from PubChem (CID 135135827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).