4-amino-3-(butoxymethyl)benzoic acid

C12H17NO3 — CID 174748446

IUPAC4-amino-3-(butoxymethyl)benzoic acid
SMILESCCCCOCc1cc(C(=O)O)ccc1N
InChIInChI=1S/C12H17NO3/c1-2-3-6-16-8-10-7-9(12(14)15)4-5-11(10)13/h4-5,7H,2-3,6,8,13H2,1H3,(H,14,15)
InChIKeyYOHOCUXKADLYEC-UHFFFAOYSA-N
MW223.27 g/mol
LogP2.28
Rot. Bonds6

About 4-amino-3-(butoxymethyl)benzoic acid

4-amino-3-(butoxymethyl)benzoic acid (PubChem CID 174748446) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is 4-amino-3-(butoxymethyl)benzoic acid.

Molecular Properties

Compound Name4-amino-3-(butoxymethyl)benzoic acid
PubChem CID174748446
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Name4-amino-3-(butoxymethyl)benzoic acid
SMILESCCCCOCc1cc(C(=O)O)ccc1N
InChIInChI=1S/C12H17NO3/c1-2-3-6-16-8-10-7-9(12(14)15)4-5-11(10)13/h4-5,7H,2-3,6,8,13H2,1H3,(H,14,15)
InChIKeyYOHOCUXKADLYEC-UHFFFAOYSA-N
XLogP2.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-butoxyethoxy)benzoic acid
CID 54888103
3-amino-4-(heptoxymethyl)benzamide
CID 43376790
4-fluoro-2-(octoxymethyl)aniline
CID 43382254
2,5-bis(octoxymethyl)benzene-1,4-diamine
CID 100995766
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
1-[3-(butoxymethyl)-4-methoxyphenyl]ethanone
CID 43789546
4-amino-3-(2-fluoroethyl)benzoic acid
CID 174510469
4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
CID 114485742
4-fluoro-3-(heptoxymethyl)benzohydrazide
CID 107458143
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
3,4-didodecylbenzoic acid
CID 71073316

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(butoxymethyl)benzoic acid?
The IUPAC name of 4-amino-3-(butoxymethyl)benzoic acid (CID 174748446) is 4-amino-3-(butoxymethyl)benzoic acid.
What is the SMILES notation for 4-amino-3-(butoxymethyl)benzoic acid?
The canonical SMILES for 4-amino-3-(butoxymethyl)benzoic acid is CCCCOCc1cc(C(=O)O)ccc1N.
What is the InChIKey of 4-amino-3-(butoxymethyl)benzoic acid?
The InChIKey is YOHOCUXKADLYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3/c1-2-3-6-16-8-10-7-9(12(14)15)4-5-11(10)13/h4-5,7H,2-3,6,8,13H2,1H3,(H,14,15).
What are the key properties of 4-amino-3-(butoxymethyl)benzoic acid?
4-amino-3-(butoxymethyl)benzoic acid has a molecular weight of 223.27 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(butoxymethyl)benzoic acid is sourced from PubChem (CID 174748446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).