3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid

C14H19NO2 — CID 57167288

IUPAC3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid
SMILESC=CCc1ccc(C)cc1CCCNC(=O)O
InChIInChI=1S/C14H19NO2/c1-3-5-12-8-7-11(2)10-13(12)6-4-9-15-14(16)17/h3,7-8,10,15H,1,4-6,9H2,2H3,(H,16,17)
InChIKeyDMZNTCSEZCIQED-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.92
Rot. Bonds6

About 3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid

3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid (PubChem CID 57167288) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid.

Molecular Properties

Compound Name3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid
PubChem CID57167288
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid
SMILESC=CCc1ccc(C)cc1CCCNC(=O)O
InChIInChI=1S/C14H19NO2/c1-3-5-12-8-7-11(2)10-13(12)6-4-9-15-14(16)17/h3,7-8,10,15H,1,4-6,9H2,2H3,(H,16,17)
InChIKeyDMZNTCSEZCIQED-UHFFFAOYSA-N
XLogP2.92
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid?
The IUPAC name of 3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid (CID 57167288) is 3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid.
What is the SMILES notation for 3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid?
The canonical SMILES for 3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid is C=CCc1ccc(C)cc1CCCNC(=O)O.
What is the InChIKey of 3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid?
The InChIKey is DMZNTCSEZCIQED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2/c1-3-5-12-8-7-11(2)10-13(12)6-4-9-15-14(16)17/h3,7-8,10,15H,1,4-6,9H2,2H3,(H,16,17).
What are the key properties of 3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid?
3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid has a molecular weight of 233.31 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-prop-2-enylphenyl)propylcarbamic acid is sourced from PubChem (CID 57167288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).