(E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride

C10H14ClN3O — CID 23431722

IUPAC(E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride
SMILESCNC(=O)/C=C/c1cc(N)ccc1N.Cl
InChIInChI=1S/C10H13N3O.ClH/c1-13-10(14)5-2-7-6-8(11)3-4-9(7)12;/h2-6H,11-12H2,1H3,(H,13,14);1H/b5-2+;
InChIKeyZZUHBCYSAUQHBV-DPZBITMOSA-N
MW227.70 g/mol
LogP1.03
Rot. Bonds2

About (E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride

(E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride (PubChem CID 23431722) has the molecular formula C10H14ClN3O and a molecular weight of 227.70 g/mol. Its IUPAC name is (E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride
PubChem CID23431722
Molecular FormulaC10H14ClN3O
Molecular Weight227.70 g/mol
Exact Mass227.08
IUPAC Name(E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride
SMILESCNC(=O)/C=C/c1cc(N)ccc1N.Cl
InChIInChI=1S/C10H13N3O.ClH/c1-13-10(14)5-2-7-6-8(11)3-4-9(7)12;/h2-6H,11-12H2,1H3,(H,13,14);1H/b5-2+;
InChIKeyZZUHBCYSAUQHBV-DPZBITMOSA-N
XLogP1.03
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.70
LogP ≤ 51.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

(E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride
CID 23431721
(E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride
CID 23431736
(E)-3-(3-amino-4-fluorophenyl)-N-methylprop-2-enamide
CID 39239019
methyl (E)-3-[4-amino-2-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 20667123
(E)-3-(2-bromophenyl)-N-methylprop-2-enamide
CID 47099867
methyl (E)-3-(2-amino-5-tert-butylphenyl)prop-2-enoate
CID 23003531
(E)-3-(5-amino-2-hydroxyphenyl)-N-(4-aminophenyl)prop-2-enamide
CID 12067437
(E)-3-(2,5-diaminophenyl)-N-[2-[(5-nitro-2-pyridinyl)amino]ethyl]prop-2-enamide;hydrochloride
CID 23431690
ethane;2-methanimidoylbenzene-1,4-diamine
CID 143170721
3-(2-fluoro-4-methylphenyl)-N-methylprop-2-enamide
CID 123323117
3-(2-amino-5-methylphenyl)prop-2-enamide
CID 169481556
(E)-3-(5-amino-2-hydroxyphenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 22034679

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride (CID 23431722) is (E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride is CNC(=O)/C=C/c1cc(N)ccc1N.Cl.
What is the InChIKey of (E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride?
The InChIKey is ZZUHBCYSAUQHBV-DPZBITMOSA-N. The full InChI is InChI=1S/C10H13N3O.ClH/c1-13-10(14)5-2-7-6-8(11)3-4-9(7)12;/h2-6H,11-12H2,1H3,(H,13,14);1H/b5-2+;.
What are the key properties of (E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride?
(E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride has a molecular weight of 227.70 g/mol, XLogP of 1.03, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-diaminophenyl)-N-methylprop-2-enamide;hydrochloride is sourced from PubChem (CID 23431722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).