4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid

C13H19NO3 — CID 62702605

IUPAC4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCCN(C)C
InChIInChI=1S/C13H19NO3/c1-10-9-11(13(15)16)5-6-12(10)17-8-4-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyYAXQPLDCTGIIQT-UHFFFAOYSA-N
MW237.30 g/mol
LogP2.02
Rot. Bonds6

About 4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid

4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid (PubChem CID 62702605) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
PubChem CID62702605
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1OCCCN(C)C
InChIInChI=1S/C13H19NO3/c1-10-9-11(13(15)16)5-6-12(10)17-8-4-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16)
InChIKeyYAXQPLDCTGIIQT-UHFFFAOYSA-N
XLogP2.02
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.02
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

4-(3-methoxypropoxy)-3-methylbenzoic acid
CID 62703570
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
4-(3-hydroxy-3-methylbutoxy)-3-methylbenzoic acid
CID 107673552
4-but-3-ynoxy-3-methylbenzoic acid
CID 106794680
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
4-[3-(dimethylamino)propoxy]-3-methylbenzenecarboximidamide
CID 61103074
3-methyl-4-(3-pyridin-4-ylpropoxy)benzoic acid
CID 62702591
4-[2-(2-fluorophenoxy)ethoxy]-3-methylbenzoic acid
CID 104651443
4-[2-(2-chlorophenoxy)ethoxy]-3-methylbenzoic acid
CID 107673991
4-(2-tert-butylsulfonylethoxy)-3-methylbenzoic acid
CID 107673941

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid?
The IUPAC name of 4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid (CID 62702605) is 4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid.
What is the SMILES notation for 4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid?
The canonical SMILES for 4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1OCCCN(C)C.
What is the InChIKey of 4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid?
The InChIKey is YAXQPLDCTGIIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-9-11(13(15)16)5-6-12(10)17-8-4-7-14(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,15,16).
What are the key properties of 4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid?
4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid has a molecular weight of 237.30 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)propoxy]-3-methylbenzoic acid is sourced from PubChem (CID 62702605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).