[3-(2-methylprop-2-enoylamino)phenyl]azanium

C10H13N2O+ — CID 140585857

IUPAC[3-(2-methylprop-2-enoylamino)phenyl]azanium
SMILESC=C(C)C(=O)Nc1cccc([NH3+])c1
InChIInChI=1S/C10H12N2O/c1-7(2)10(13)12-9-5-3-4-8(11)6-9/h3-6H,1,11H2,2H3,(H,12,13)/p+1
InChIKeyLGSCAAAGLNBNPI-UHFFFAOYSA-O
MW177.23 g/mol
LogP1.07
Rot. Bonds2

About [3-(2-methylprop-2-enoylamino)phenyl]azanium

[3-(2-methylprop-2-enoylamino)phenyl]azanium (PubChem CID 140585857) has the molecular formula C10H13N2O+ and a molecular weight of 177.23 g/mol. Its IUPAC name is [3-(2-methylprop-2-enoylamino)phenyl]azanium.

Molecular Properties

Compound Name[3-(2-methylprop-2-enoylamino)phenyl]azanium
PubChem CID140585857
Molecular FormulaC10H13N2O+
Molecular Weight177.23 g/mol
Exact Mass177.10
IUPAC Name[3-(2-methylprop-2-enoylamino)phenyl]azanium
SMILESC=C(C)C(=O)Nc1cccc([NH3+])c1
InChIInChI=1S/C10H12N2O/c1-7(2)10(13)12-9-5-3-4-8(11)6-9/h3-6H,1,11H2,2H3,(H,12,13)/p+1
InChIKeyLGSCAAAGLNBNPI-UHFFFAOYSA-O
XLogP1.07
TPSA56.74 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-anilinophenyl)-2-methylprop-2-enamide
CID 67511613
2-methyl-N-[3-(2-methylprop-2-enoylamino)phenyl]propanamide
CID 102248474
methylboronic acid;2-methyl-N-phenylprop-2-enamide
CID 159528809
N-[4-[4-(4-anilinoanilino)anilino]phenyl]-2-methylprop-2-enamide
CID 102428329
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide
CID 108746164
2-methyl-N-[3-[3-[4-[3-[3-(2-methylprop-2-enoylamino)phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enoyl]phenyl]prop-2-enamide
CID 2832522
N-(3,4-dichlorophenyl)-2-methylprop-2-enamide
CID 16560
2-methyl-N-[3-[3-[3-[3-(2-methylprop-2-enoylamino)phenoxy]phenyl]sulfonylphenoxy]phenyl]prop-2-enamide
CID 19366184
2-methyl-N-(2-methyl-4-pyridinyl)prop-2-enamide
CID 174936648
2-methyl-N-phenylprop-2-enamide;styrene
CID 70398128
N'-(3-acetamidophenyl)-N-phenyloxamide
CID 45001278
[5-(2-methylprop-2-enoylamino)naphthalen-1-yl]azanium
CID 140585854

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylprop-2-enoylamino)phenyl]azanium?
The IUPAC name of [3-(2-methylprop-2-enoylamino)phenyl]azanium (CID 140585857) is [3-(2-methylprop-2-enoylamino)phenyl]azanium.
What is the SMILES notation for [3-(2-methylprop-2-enoylamino)phenyl]azanium?
The canonical SMILES for [3-(2-methylprop-2-enoylamino)phenyl]azanium is C=C(C)C(=O)Nc1cccc([NH3+])c1.
What is the InChIKey of [3-(2-methylprop-2-enoylamino)phenyl]azanium?
The InChIKey is LGSCAAAGLNBNPI-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N2O/c1-7(2)10(13)12-9-5-3-4-8(11)6-9/h3-6H,1,11H2,2H3,(H,12,13)/p+1.
What are the key properties of [3-(2-methylprop-2-enoylamino)phenyl]azanium?
[3-(2-methylprop-2-enoylamino)phenyl]azanium has a molecular weight of 177.23 g/mol, XLogP of 1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methylprop-2-enoylamino)phenyl]azanium is sourced from PubChem (CID 140585857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).