tetradecyl 3-aminobenzoate

C21H35NO2 — CID 139931873

IUPACtetradecyl 3-aminobenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-21(23)19-15-14-16-20(22)18-19/h14-16,18H,2-13,17,22H2,1H3
InChIKeyUMSYOXPBMPEWGZ-UHFFFAOYSA-N
MW333.52 g/mol
LogP6.13
Rot. Bonds14

About tetradecyl 3-aminobenzoate

tetradecyl 3-aminobenzoate (PubChem CID 139931873) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is tetradecyl 3-aminobenzoate.

Molecular Properties

Compound Nametetradecyl 3-aminobenzoate
PubChem CID139931873
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Nametetradecyl 3-aminobenzoate
SMILESCCCCCCCCCCCCCCOC(=O)c1cccc(N)c1
InChIInChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-21(23)19-15-14-16-20(22)18-19/h14-16,18H,2-13,17,22H2,1H3
InChIKeyUMSYOXPBMPEWGZ-UHFFFAOYSA-N
XLogP6.13
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
3-O-(2-methoxyethyl) 1-O-octyl benzene-1,3-dicarboxylate
CID 91693919
heptadecyl 3-methylbenzoate
CID 530478
decyl 3,5-diaminobenzoate
CID 22501528
heptadecyl 3-fluorobenzoate
CID 588123
octyl 3-chlorobenzoate
CID 527808
3-O-(2-methoxyethyl) 1-O-pentyl benzene-1,3-dicarboxylate
CID 91693964
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
hexyl 3-(aminomethyl)benzoate
CID 61302496
hexyl benzoate
CID 23235

Frequently Asked Questions

What is the IUPAC name of tetradecyl 3-aminobenzoate?
The IUPAC name of tetradecyl 3-aminobenzoate (CID 139931873) is tetradecyl 3-aminobenzoate.
What is the SMILES notation for tetradecyl 3-aminobenzoate?
The canonical SMILES for tetradecyl 3-aminobenzoate is CCCCCCCCCCCCCCOC(=O)c1cccc(N)c1.
What is the InChIKey of tetradecyl 3-aminobenzoate?
The InChIKey is UMSYOXPBMPEWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-24-21(23)19-15-14-16-20(22)18-19/h14-16,18H,2-13,17,22H2,1H3.
What are the key properties of tetradecyl 3-aminobenzoate?
tetradecyl 3-aminobenzoate has a molecular weight of 333.52 g/mol, XLogP of 6.13, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 3-aminobenzoate is sourced from PubChem (CID 139931873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).