4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid

C14H19NO3 — CID 102863218

IUPAC4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(CCO)C1CCC1
InChIInChI=1S/C14H19NO3/c1-10-9-11(14(17)18)5-6-13(10)15(7-8-16)12-3-2-4-12/h5-6,9,12,16H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyDEEQHQUNHHVTPD-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.04
Rot. Bonds5

About 4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid

4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid (PubChem CID 102863218) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
PubChem CID102863218
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(CCO)C1CCC1
InChIInChI=1S/C14H19NO3/c1-10-9-11(14(17)18)5-6-13(10)15(7-8-16)12-3-2-4-12/h5-6,9,12,16H,2-4,7-8H2,1H3,(H,17,18)
InChIKeyDEEQHQUNHHVTPD-UHFFFAOYSA-N
XLogP2.04
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzenecarboximidamide
CID 54995198
4-[ethyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 63212681
1-[3-bromo-4-[cyclopentyl(2-hydroxyethyl)amino]phenyl]ethanone
CID 55132262
4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid
CID 62120263
methyl 3-amino-4-[cyclobutyl(2-hydroxyethyl)amino]benzoate
CID 102868394
2-[cyclobutyl(2-hydroxyethyl)amino]benzoic acid
CID 102863255
4-[cyclopropyl(2-hydroxyethyl)amino]-3-methylbenzonitrile
CID 61145884
2-[N-cyclopropyl-2-methyl-4-(methylaminomethyl)anilino]ethanol
CID 62123664
3-chloro-4-[cyclopropyl(propyl)amino]benzoic acid
CID 55179695
4-[cyclopentyl(2-hydroxyethyl)amino]-6-methylpyridine-3-carboxylic acid
CID 81244159
ethyl 3-amino-4-[cyclopropyl(2-hydroxyethyl)amino]benzoate
CID 54995082
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072

Frequently Asked Questions

What is the IUPAC name of 4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid (CID 102863218) is 4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(CCO)C1CCC1.
What is the InChIKey of 4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid?
The InChIKey is DEEQHQUNHHVTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-9-11(14(17)18)5-6-13(10)15(7-8-16)12-3-2-4-12/h5-6,9,12,16H,2-4,7-8H2,1H3,(H,17,18).
What are the key properties of 4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid?
4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid has a molecular weight of 249.31 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 102863218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).