3-[bis(prop-2-enylamino)methyl]benzoic acid

C14H18N2O2 — CID 174789034

IUPAC3-[bis(prop-2-enylamino)methyl]benzoic acid
SMILESC=CCNC(NCC=C)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O2/c1-3-8-15-13(16-9-4-2)11-6-5-7-12(10-11)14(17)18/h3-7,10,13,15-16H,1-2,8-9H2,(H,17,18)
InChIKeyADJOOOBEPOGRDF-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.93
Rot. Bonds8

About 3-[bis(prop-2-enylamino)methyl]benzoic acid

3-[bis(prop-2-enylamino)methyl]benzoic acid (PubChem CID 174789034) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[bis(prop-2-enylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[bis(prop-2-enylamino)methyl]benzoic acid
PubChem CID174789034
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[bis(prop-2-enylamino)methyl]benzoic acid
SMILESC=CCNC(NCC=C)c1cccc(C(=O)O)c1
InChIInChI=1S/C14H18N2O2/c1-3-8-15-13(16-9-4-2)11-6-5-7-12(10-11)14(17)18/h3-7,10,13,15-16H,1-2,8-9H2,(H,17,18)
InChIKeyADJOOOBEPOGRDF-UHFFFAOYSA-N
XLogP1.93
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzene-1,3-dicarboxylic acid;bis(prop-2-enylphosphane)
CID 173419635
2-[3-(difluoromethyl)phenyl]-2-(prop-2-enylamino)acetic acid
CID 115527096
3-[(1S)-1-amino-2-hydroxyethyl]benzoic acid
CID 55278123
3-[(1S)-2-hydroxy-1-(methylamino)ethyl]benzoic acid
CID 55277115
benzene-1,3-dicarboxylic acid;formaldehyde
CID 159467147
3-[(2R)-3-methylbutan-2-yl]benzoic acid
CID 167265147
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
3-(1-aminopropan-2-yl)benzoic acid
CID 55255769
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
3-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]benzoic acid
CID 170914123
3-(3-carboxy-1,2-dihydroxypropyl)benzoic acid
CID 171877534
3-[1-(3-tert-butylphenyl)ethyl]benzoic acid
CID 175005930

Frequently Asked Questions

What is the IUPAC name of 3-[bis(prop-2-enylamino)methyl]benzoic acid?
The IUPAC name of 3-[bis(prop-2-enylamino)methyl]benzoic acid (CID 174789034) is 3-[bis(prop-2-enylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[bis(prop-2-enylamino)methyl]benzoic acid?
The canonical SMILES for 3-[bis(prop-2-enylamino)methyl]benzoic acid is C=CCNC(NCC=C)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-[bis(prop-2-enylamino)methyl]benzoic acid?
The InChIKey is ADJOOOBEPOGRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-8-15-13(16-9-4-2)11-6-5-7-12(10-11)14(17)18/h3-7,10,13,15-16H,1-2,8-9H2,(H,17,18).
What are the key properties of 3-[bis(prop-2-enylamino)methyl]benzoic acid?
3-[bis(prop-2-enylamino)methyl]benzoic acid has a molecular weight of 246.31 g/mol, XLogP of 1.93, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(prop-2-enylamino)methyl]benzoic acid is sourced from PubChem (CID 174789034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).