4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol

C18H22N4O — CID 142525102

IUPAC4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol
SMILES[H]/N=C/c1c(N)cc(-c2ccc(O)cc2)cc1N(C)CC1CNC1
InChIInChI=1S/C18H22N4O/c1-22(11-12-9-21-10-12)18-7-14(6-17(20)16(18)8-19)13-2-4-15(23)5-3-13/h2-8,12,19,21,23H,9-11,20H2,1H3/b19-8+
InChIKeyBLGFXUYOVAASJF-UFWORHAWSA-N
MW310.40 g/mol
LogP2.29
Rot. Bonds5

About 4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol

4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol (PubChem CID 142525102) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is 4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol.

Molecular Properties

Compound Name4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol
PubChem CID142525102
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol
SMILES[H]/N=C/c1c(N)cc(-c2ccc(O)cc2)cc1N(C)CC1CNC1
InChIInChI=1S/C18H22N4O/c1-22(11-12-9-21-10-12)18-7-14(6-17(20)16(18)8-19)13-2-4-15(23)5-3-13/h2-8,12,19,21,23H,9-11,20H2,1H3/b19-8+
InChIKeyBLGFXUYOVAASJF-UFWORHAWSA-N
XLogP2.29
TPSA85.37 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol?
The IUPAC name of 4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol (CID 142525102) is 4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol.
What is the SMILES notation for 4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol?
The canonical SMILES for 4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol is [H]/N=C/c1c(N)cc(-c2ccc(O)cc2)cc1N(C)CC1CNC1.
What is the InChIKey of 4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol?
The InChIKey is BLGFXUYOVAASJF-UFWORHAWSA-N. The full InChI is InChI=1S/C18H22N4O/c1-22(11-12-9-21-10-12)18-7-14(6-17(20)16(18)8-19)13-2-4-15(23)5-3-13/h2-8,12,19,21,23H,9-11,20H2,1H3/b19-8+.
What are the key properties of 4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol?
4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol has a molecular weight of 310.40 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-amino-5-[azetidin-3-ylmethyl(methyl)amino]-4-methanimidoylphenyl]phenol is sourced from PubChem (CID 142525102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).