4-[[(E)-tetradec-4-enyl]amino]benzoic acid

C21H33NO2 — CID 23334187

IUPAC4-[[(E)-tetradec-4-enyl]amino]benzoic acid
SMILESCCCCCCCCC/C=C/CCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-22-20-16-14-19(15-17-20)21(23)24/h10-11,14-17,22H,2-9,12-13,18H2,1H3,(H,23,24)/b11-10+
InChIKeySXNZRDKBYIUWSF-ZHACJKMWSA-N
MW331.50 g/mol
LogP6.27
Rot. Bonds14

About 4-[[(E)-tetradec-4-enyl]amino]benzoic acid

4-[[(E)-tetradec-4-enyl]amino]benzoic acid (PubChem CID 23334187) has the molecular formula C21H33NO2 and a molecular weight of 331.50 g/mol. Its IUPAC name is 4-[[(E)-tetradec-4-enyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(E)-tetradec-4-enyl]amino]benzoic acid
PubChem CID23334187
Molecular FormulaC21H33NO2
Molecular Weight331.50 g/mol
Exact Mass331.25
IUPAC Name4-[[(E)-tetradec-4-enyl]amino]benzoic acid
SMILESCCCCCCCCC/C=C/CCCNc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-22-20-16-14-19(15-17-20)21(23)24/h10-11,14-17,22H,2-9,12-13,18H2,1H3,(H,23,24)/b11-10+
InChIKeySXNZRDKBYIUWSF-ZHACJKMWSA-N
XLogP6.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.50
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(tetradec-4-enylamino)phenyl]prop-2-ynoic acid
CID 54256501
4-(hexadec-4-enylamino)-3-methylbenzoic acid
CID 54038503
4-[[(E)-hexadec-4-enyl]amino]-3-methylbenzoic acid
CID 20536479
4-[[4-(octadecylamino)phenyl]diazenyl]benzoic acid
CID 3321705
4-(11-butylsulfinylundec-2-enylamino)benzoic acid
CID 57047471
1-O-ethyl 3-O-[4-(tetradec-4-enylamino)benzoyl] 2-tert-butylpropanedioate
CID 54024606
4-[(E)-octadec-9-enyl]benzoic acid
CID 67928676
4-[(E)-non-1-enyl]benzoic acid
CID 19834795
2-hydroxy-5-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]benzoic acid
CID 70437869
4-(icosa-5,8,11,14-tetraenylamino)phenol
CID 66995755
2-hydroxy-5-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenyl]amino]benzoic acid
CID 70436521
benzoic acid;tris(octadec-9-enoic acid)
CID 161443012

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-tetradec-4-enyl]amino]benzoic acid?
The IUPAC name of 4-[[(E)-tetradec-4-enyl]amino]benzoic acid (CID 23334187) is 4-[[(E)-tetradec-4-enyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(E)-tetradec-4-enyl]amino]benzoic acid?
The canonical SMILES for 4-[[(E)-tetradec-4-enyl]amino]benzoic acid is CCCCCCCCC/C=C/CCCNc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(E)-tetradec-4-enyl]amino]benzoic acid?
The InChIKey is SXNZRDKBYIUWSF-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H33NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-22-20-16-14-19(15-17-20)21(23)24/h10-11,14-17,22H,2-9,12-13,18H2,1H3,(H,23,24)/b11-10+.
What are the key properties of 4-[[(E)-tetradec-4-enyl]amino]benzoic acid?
4-[[(E)-tetradec-4-enyl]amino]benzoic acid has a molecular weight of 331.50 g/mol, XLogP of 6.27, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-tetradec-4-enyl]amino]benzoic acid is sourced from PubChem (CID 23334187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).