4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide

C18H23N3O3 — CID 174935970

IUPAC4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide
SMILESC=CC(N)=O.NCCc1ccccc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H11N.C7H7NO2.C3H5NO/c9-7-6-8-4-2-1-3-5-8;8-6-3-1-5(2-4-6)7(9)10;1-2-3(4)5/h1-5H,6-7,9H2;1-4H,8H2,(H,9,10);2H,1H2,(H2,4,5)
InChIKeyVCEJOEDTYRRWJL-UHFFFAOYSA-N
MW329.40 g/mol
LogP1.81
Rot. Bonds4

About 4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide

4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide (PubChem CID 174935970) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide.

Molecular Properties

Compound Name4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide
PubChem CID174935970
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Name4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide
SMILESC=CC(N)=O.NCCc1ccccc1.Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H11N.C7H7NO2.C3H5NO/c9-7-6-8-4-2-1-3-5-8;8-6-3-1-5(2-4-6)7(9)10;1-2-3(4)5/h1-5H,6-7,9H2;1-4H,8H2,(H,9,10);2H,1H2,(H2,4,5)
InChIKeyVCEJOEDTYRRWJL-UHFFFAOYSA-N
XLogP1.81
TPSA132.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 51.81
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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Related Compounds

4-(2-aminoethyl)benzoic acid;aniline
CID 159090875
4-(2-Aminoethyl)-benzoic acid sodium
CID 70590830
4-phenylbenzoic acid;prop-2-enamide
CID 68663596
4-(2-aminoethyl)benzoic acid;hydron;chloride
CID 56844303
bis(4-aminobenzoic acid);ethene
CID 158776608
4-aminobenzoic acid;4-(aminomethyl)aniline;[4-(aminomethyl)phenyl]methanamine;aniline;methanamine
CID 160698628
formic acid;2-phenylethanamine
CID 174535099
4-aminobenzoic acid;hydrofluoride
CID 159690577
[4-(2-aminoethyl)phenyl]-phenylmethanone
CID 14368635
azane;2-phenylethanamine
CID 23506485
phthalic acid;prop-2-enamide
CID 89485931
hydroxy(oxo)phosphanium;2-phenylethanamine
CID 173363711

Frequently Asked Questions

What is the IUPAC name of 4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide?
The IUPAC name of 4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide (CID 174935970) is 4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide.
What is the SMILES notation for 4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide?
The canonical SMILES for 4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide is C=CC(N)=O.NCCc1ccccc1.Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide?
The InChIKey is VCEJOEDTYRRWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.C7H7NO2.C3H5NO/c9-7-6-8-4-2-1-3-5-8;8-6-3-1-5(2-4-6)7(9)10;1-2-3(4)5/h1-5H,6-7,9H2;1-4H,8H2,(H,9,10);2H,1H2,(H2,4,5).
What are the key properties of 4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide?
4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide has a molecular weight of 329.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-aminobenzoic acid;2-phenylethanamine;prop-2-enamide is sourced from PubChem (CID 174935970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).