(E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride

C12H18ClN3O2 — CID 23431721

IUPAC(E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride
SMILESCC(CO)NC(=O)/C=C/c1cc(N)ccc1N.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-8(7-16)15-12(17)5-2-9-6-10(13)3-4-11(9)14;/h2-6,8,16H,7,13-14H2,1H3,(H,15,17);1H/b5-2+;
InChIKeyDUSCWJMUEDILRU-DPZBITMOSA-N
MW271.75 g/mol
LogP0.78
Rot. Bonds4

About (E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride

(E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride (PubChem CID 23431721) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is (E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride
PubChem CID23431721
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name(E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride
SMILESCC(CO)NC(=O)/C=C/c1cc(N)ccc1N.Cl
InChIInChI=1S/C12H17N3O2.ClH/c1-8(7-16)15-12(17)5-2-9-6-10(13)3-4-11(9)14;/h2-6,8,16H,7,13-14H2,1H3,(H,15,17);1H/b5-2+;
InChIKeyDUSCWJMUEDILRU-DPZBITMOSA-N
XLogP0.78
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 50.78
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride?
The IUPAC name of (E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride (CID 23431721) is (E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride?
The canonical SMILES for (E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride is CC(CO)NC(=O)/C=C/c1cc(N)ccc1N.Cl.
What is the InChIKey of (E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride?
The InChIKey is DUSCWJMUEDILRU-DPZBITMOSA-N. The full InChI is InChI=1S/C12H17N3O2.ClH/c1-8(7-16)15-12(17)5-2-9-6-10(13)3-4-11(9)14;/h2-6,8,16H,7,13-14H2,1H3,(H,15,17);1H/b5-2+;.
What are the key properties of (E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride?
(E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride has a molecular weight of 271.75 g/mol, XLogP of 0.78, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-diaminophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide;hydrochloride is sourced from PubChem (CID 23431721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).