3-(propylamino)propyl 4-methylbenzoate

C14H21NO2 — CID 82532730

IUPAC3-(propylamino)propyl 4-methylbenzoate
SMILESCCCNCCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-3-9-15-10-4-11-17-14(16)13-7-5-12(2)6-8-13/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyWVVDMTYZNPDRNF-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.54
Rot. Bonds7

About 3-(propylamino)propyl 4-methylbenzoate

3-(propylamino)propyl 4-methylbenzoate (PubChem CID 82532730) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-(propylamino)propyl 4-methylbenzoate.

Molecular Properties

Compound Name3-(propylamino)propyl 4-methylbenzoate
PubChem CID82532730
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name3-(propylamino)propyl 4-methylbenzoate
SMILESCCCNCCCOC(=O)c1ccc(C)cc1
InChIInChI=1S/C14H21NO2/c1-3-9-15-10-4-11-17-14(16)13-7-5-12(2)6-8-13/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyWVVDMTYZNPDRNF-UHFFFAOYSA-N
XLogP2.54
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

triacontyl 4-methylbenzoate
CID 151561667
3-(butylamino)propyl 4-fluorobenzoate
CID 82532339
3-(propylamino)propyl 3,4-difluorobenzoate
CID 82532695
3-(butylamino)propyl 3,4-dimethylbenzoate
CID 82532335
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
5-oxononyl 4-methylbenzoate
CID 102035824
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
3-(4-methylphenoxy)-N-propylpropan-1-amine
CID 29015066
(4-butoxycarbonylphenyl) 4-(4-methylbenzoyl)benzoate
CID 58757911
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658

Frequently Asked Questions

What is the IUPAC name of 3-(propylamino)propyl 4-methylbenzoate?
The IUPAC name of 3-(propylamino)propyl 4-methylbenzoate (CID 82532730) is 3-(propylamino)propyl 4-methylbenzoate.
What is the SMILES notation for 3-(propylamino)propyl 4-methylbenzoate?
The canonical SMILES for 3-(propylamino)propyl 4-methylbenzoate is CCCNCCCOC(=O)c1ccc(C)cc1.
What is the InChIKey of 3-(propylamino)propyl 4-methylbenzoate?
The InChIKey is WVVDMTYZNPDRNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-9-15-10-4-11-17-14(16)13-7-5-12(2)6-8-13/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of 3-(propylamino)propyl 4-methylbenzoate?
3-(propylamino)propyl 4-methylbenzoate has a molecular weight of 235.33 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propylamino)propyl 4-methylbenzoate is sourced from PubChem (CID 82532730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).