4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid

C14H19NO3 — CID 114098189

IUPAC4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCOCC1CC1
InChIInChI=1S/C14H19NO3/c1-10-8-12(14(16)17)4-5-13(10)15-6-7-18-9-11-2-3-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyCRXMXERJVAOSTK-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.53
Rot. Bonds7

About 4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid

4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid (PubChem CID 114098189) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid
PubChem CID114098189
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1NCCOCC1CC1
InChIInChI=1S/C14H19NO3/c1-10-8-12(14(16)17)4-5-13(10)15-6-7-18-9-11-2-3-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3,(H,16,17)
InChIKeyCRXMXERJVAOSTK-UHFFFAOYSA-N
XLogP2.53
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]benzoic acid
CID 63828854
4-(3-ethoxypropylamino)-3-methylbenzoic acid
CID 62709939
2-[2-(cyclopropylmethoxy)ethylamino]-5-fluorobenzoic acid
CID 114098784
3-methyl-4-(piperidin-4-ylmethylamino)benzoic acid
CID 79707293
3-methyl-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 63227444
4-(6-hydroxyhexylamino)-3-methylbenzoic acid
CID 114009295
4-(cyclopropylmethylsulfonylamino)-3-methylbenzoic acid
CID 64987418
4-[[2-(cyclopropylamino)-2-oxoethyl]amino]-3-methylbenzoic acid
CID 63212554
4-[(3-hydroxycyclohexyl)methylamino]-3-methylbenzoic acid
CID 114148427
N-[2-(2-cyclopropylethoxy)ethyl]-2-methylaniline
CID 106206284
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174
4-(2,2-dimethylbutylamino)-3-methylbenzoic acid
CID 103462028

Frequently Asked Questions

What is the IUPAC name of 4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid?
The IUPAC name of 4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid (CID 114098189) is 4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid?
The canonical SMILES for 4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NCCOCC1CC1.
What is the InChIKey of 4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid?
The InChIKey is CRXMXERJVAOSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-8-12(14(16)17)4-5-13(10)15-6-7-18-9-11-2-3-11/h4-5,8,11,15H,2-3,6-7,9H2,1H3,(H,16,17).
What are the key properties of 4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid?
4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(cyclopropylmethoxy)ethylamino]-3-methylbenzoic acid is sourced from PubChem (CID 114098189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).