4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol

C22H23N5O — CID 69346723

IUPAC4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol
SMILESCC(C)c1ccc(NCc2ccc(O)c(-n3nc4ccccc4n3)c2)c(N)c1
InChIInChI=1S/C22H23N5O/c1-14(2)16-8-9-18(17(23)12-16)24-13-15-7-10-22(28)21(11-15)27-25-19-5-3-4-6-20(19)26-27/h3-12,14,24,28H,13,23H2,1-2H3
InChIKeyPETVNWGVUOIJSA-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.44
Rot. Bonds5

About 4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol

4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol (PubChem CID 69346723) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol.

Molecular Properties

Compound Name4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol
PubChem CID69346723
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol
SMILESCC(C)c1ccc(NCc2ccc(O)c(-n3nc4ccccc4n3)c2)c(N)c1
InChIInChI=1S/C22H23N5O/c1-14(2)16-8-9-18(17(23)12-16)24-13-15-7-10-22(28)21(11-15)27-25-19-5-3-4-6-20(19)26-27/h3-12,14,24,28H,13,23H2,1-2H3
InChIKeyPETVNWGVUOIJSA-UHFFFAOYSA-N
XLogP4.44
TPSA88.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol?
The IUPAC name of 4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol (CID 69346723) is 4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol.
What is the SMILES notation for 4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol?
The canonical SMILES for 4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol is CC(C)c1ccc(NCc2ccc(O)c(-n3nc4ccccc4n3)c2)c(N)c1.
What is the InChIKey of 4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol?
The InChIKey is PETVNWGVUOIJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-14(2)16-8-9-18(17(23)12-16)24-13-15-7-10-22(28)21(11-15)27-25-19-5-3-4-6-20(19)26-27/h3-12,14,24,28H,13,23H2,1-2H3.
What are the key properties of 4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol?
4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol has a molecular weight of 373.46 g/mol, XLogP of 4.44, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-4-propan-2-ylanilino)methyl]-2-(benzotriazol-2-yl)phenol is sourced from PubChem (CID 69346723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).