[1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine

C25H28N4O2 — CID 146627929

IUPAC[1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine
SMILESCC(C)Oc1ccc(-c2cc3c(cc2CN)nnn3-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C25H28N4O2/c1-16(2)30-21-9-5-18(6-10-21)23-14-25-24(13-19(23)15-26)27-28-29(25)20-7-11-22(12-8-20)31-17(3)4/h5-14,16-17H,15,26H2,1-4H3
InChIKeyINKPEUODFNQWRE-UHFFFAOYSA-N
MW416.53 g/mol
LogP5.12
Rot. Bonds7

About [1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine

[1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine (PubChem CID 146627929) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is [1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine.

Molecular Properties

Compound Name[1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine
PubChem CID146627929
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Name[1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine
SMILESCC(C)Oc1ccc(-c2cc3c(cc2CN)nnn3-c2ccc(OC(C)C)cc2)cc1
InChIInChI=1S/C25H28N4O2/c1-16(2)30-21-9-5-18(6-10-21)23-14-25-24(13-19(23)15-26)27-28-29(25)20-7-11-22(12-8-20)31-17(3)4/h5-14,16-17H,15,26H2,1-4H3
InChIKeyINKPEUODFNQWRE-UHFFFAOYSA-N
XLogP5.12
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine?
The IUPAC name of [1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine (CID 146627929) is [1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine.
What is the SMILES notation for [1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine?
The canonical SMILES for [1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine is CC(C)Oc1ccc(-c2cc3c(cc2CN)nnn3-c2ccc(OC(C)C)cc2)cc1.
What is the InChIKey of [1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine?
The InChIKey is INKPEUODFNQWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-16(2)30-21-9-5-18(6-10-21)23-14-25-24(13-19(23)15-26)27-28-29(25)20-7-11-22(12-8-20)31-17(3)4/h5-14,16-17H,15,26H2,1-4H3.
What are the key properties of [1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine?
[1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine has a molecular weight of 416.53 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1,6-bis(4-propan-2-yloxyphenyl)benzotriazol-5-yl]methanamine is sourced from PubChem (CID 146627929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).