[2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium

C18H23N4O+ — CID 163456920

IUPAC[2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium
SMILESCN(CC1CNC1)c1cc(-c2ccc(O)cc2)cc(N)c1C=[NH2+]
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/p+1
InChIKeyBLGFXUYOVAASJF-UHFFFAOYSA-O
MW311.41 g/mol
LogP0.47
Rot. Bonds5

About [2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium

[2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium (PubChem CID 163456920) has the molecular formula C18H23N4O+ and a molecular weight of 311.41 g/mol. Its IUPAC name is [2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium.

Molecular Properties

Compound Name[2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium
PubChem CID163456920
Molecular FormulaC18H23N4O+
Molecular Weight311.41 g/mol
Exact Mass311.19
IUPAC Name[2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium
SMILESCN(CC1CNC1)c1cc(-c2ccc(O)cc2)cc(N)c1C=[NH2+]
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/p+1
InChIKeyBLGFXUYOVAASJF-UHFFFAOYSA-O
XLogP0.47
TPSA87.11 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 [2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium?
The IUPAC name of [2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium (CID 163456920) is [2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium.
What is the SMILES notation for [2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium?
The canonical SMILES for [2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium is CN(CC1CNC1)c1cc(-c2ccc(O)cc2)cc(N)c1C=[NH2+].
What is the InChIKey of [2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium?
The InChIKey is BLGFXUYOVAASJF-UHFFFAOYSA-O. 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/p+1.
What are the key properties of [2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium?
[2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium has a molecular weight of 311.41 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-6-[azetidin-3-ylmethyl(methyl)amino]-4-(4-hydroxyphenyl)phenyl]methylideneazanium is sourced from PubChem (CID 163456920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).