(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid

C12H15NO2 — CID 143212299

IUPAC(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
SMILESCC(C)Nc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C12H15NO2/c1-9(2)13-11-6-4-3-5-10(11)7-8-12(14)15/h3-9,13H,1-2H3,(H,14,15)/b8-7+
InChIKeyYNHXKUYCLZHZLJ-BQYQJAHWSA-N
MW205.26 g/mol
LogP2.60
Rot. Bonds4

About (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid

(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid (PubChem CID 143212299) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
PubChem CID143212299
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid
SMILESCC(C)Nc1ccccc1/C=C/C(=O)O
InChIInChI=1S/C12H15NO2/c1-9(2)13-11-6-4-3-5-10(11)7-8-12(14)15/h3-9,13H,1-2H3,(H,14,15)/b8-7+
InChIKeyYNHXKUYCLZHZLJ-BQYQJAHWSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoate
CID 122514319
3-(2-acetamidophenyl)prop-2-enoic acid
CID 53423741
ethane;(E)-3-[2-(hydroxyamino)phenyl]prop-2-enoic acid
CID 142952624
3-[2-(propan-2-ylsulfonylamino)phenyl]prop-2-enoic acid
CID 68792993
3-[2-(benzenesulfonamido)phenyl]prop-2-enoic acid
CID 70280220
2-(propan-2-ylamino)thiobenzaldehyde
CID 145152570
3-[2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]phenyl]prop-2-enoic acid
CID 76912082
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-[2-(1-methoxy-1-oxopropan-2-yl)phenyl]prop-2-enoic acid
CID 76664813
(E)-3-[4-(propan-2-ylamino)phenyl]prop-2-enoic acid
CID 58866210
3-[2-(2-hydroxypropoxy)phenyl]prop-2-enoic acid
CID 54269317
(E)-3-[2-(2-chloropropanoyl)phenyl]prop-2-enoic acid
CID 166641799

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid (CID 143212299) is (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid is CC(C)Nc1ccccc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid?
The InChIKey is YNHXKUYCLZHZLJ-BQYQJAHWSA-N. The full InChI is InChI=1S/C12H15NO2/c1-9(2)13-11-6-4-3-5-10(11)7-8-12(14)15/h3-9,13H,1-2H3,(H,14,15)/b8-7+.
What are the key properties of (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid?
(E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid has a molecular weight of 205.26 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(propan-2-ylamino)phenyl]prop-2-enoic acid is sourced from PubChem (CID 143212299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).