1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one

C14H16N2O2 — CID 19760770

IUPAC1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(C(=O)C(=C)C)c(N)cc1N
InChIInChI=1S/C14H16N2O2/c1-7(2)13(17)9-5-10(14(18)8(3)4)12(16)6-11(9)15/h5-6H,1,3,15-16H2,2,4H3
InChIKeyMUXFPUXKOHRUNY-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.37
Rot. Bonds4

About 1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one

1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one (PubChem CID 19760770) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is 1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one
PubChem CID19760770
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(C(=O)C(=C)C)c(N)cc1N
InChIInChI=1S/C14H16N2O2/c1-7(2)13(17)9-5-10(14(18)8(3)4)12(16)6-11(9)15/h5-6H,1,3,15-16H2,2,4H3
InChIKeyMUXFPUXKOHRUNY-UHFFFAOYSA-N
XLogP2.37
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-amino-2-methylphenyl)-2-methylprop-2-en-1-one
CID 116604333
4-amino-2-(2-methylprop-2-enoyl)benzoic acid
CID 18349365
1-(4-amino-3-bromophenyl)-2-methylprop-2-en-1-one
CID 116582029
1-(2,4,5-triaminophenyl)ethanone
CID 163413679
1-(2-amino-5-chloro-3-pyridinyl)-2-methylprop-2-en-1-one
CID 103446437
1-(2-fluoro-5-methylphenyl)-2-methylprop-2-en-1-one
CID 115781038
(2-amino-5-methylphenyl) 2-methylprop-2-enoate
CID 174418945
ethyl 2-(2-methylprop-2-enoyl)benzoate
CID 146010272
1-(2-aminoanthracen-1-yl)-2-methylprop-2-en-1-one
CID 174365410
1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one
CID 115781002
1-(4-chloro-2-methoxyphenyl)-2-methylprop-2-en-1-one
CID 115780949
[2-amino-4-(2-methylprop-2-enoyl)phenyl] dihydrogen phosphate
CID 151531580

Frequently Asked Questions

What is the IUPAC name of 1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one?
The IUPAC name of 1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one (CID 19760770) is 1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one?
The canonical SMILES for 1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cc(C(=O)C(=C)C)c(N)cc1N.
What is the InChIKey of 1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one?
The InChIKey is MUXFPUXKOHRUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-7(2)13(17)9-5-10(14(18)8(3)4)12(16)6-11(9)15/h5-6H,1,3,15-16H2,2,4H3.
What are the key properties of 1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one?
1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one has a molecular weight of 244.29 g/mol, XLogP of 2.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,4-diamino-5-(2-methylprop-2-enoyl)phenyl]-2-methylprop-2-en-1-one is sourced from PubChem (CID 19760770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).