2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid

C15H22N2O4 — CID 130345860

IUPAC2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
SMILESCOc1cc(C(=O)O)c(N)cc1OCCCN1CCCC1
InChIInChI=1S/C15H22N2O4/c1-20-13-9-11(15(18)19)12(16)10-14(13)21-8-4-7-17-5-2-3-6-17/h9-10H,2-8,16H2,1H3,(H,18,19)
InChIKeyXDNHFEOVJUKUTL-UHFFFAOYSA-N
MW294.35 g/mol
LogP1.84
Rot. Bonds7

About 2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid

2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid (PubChem CID 130345860) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid.

Molecular Properties

Compound Name2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
PubChem CID130345860
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid
SMILESCOc1cc(C(=O)O)c(N)cc1OCCCN1CCCC1
InChIInChI=1S/C15H22N2O4/c1-20-13-9-11(15(18)19)12(16)10-14(13)21-8-4-7-17-5-2-3-6-17/h9-10H,2-8,16H2,1H3,(H,18,19)
InChIKeyXDNHFEOVJUKUTL-UHFFFAOYSA-N
XLogP1.84
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

2-amino-4-methoxy-5-pentoxybenzoic acid
CID 43380063
2-amino-5-[3-(dimethylamino)-3-oxopropoxy]-4-methoxybenzoic acid
CID 60961608
3-pyrrolidin-1-ylpropyl 3,4,5-trimethoxybenzoate
CID 50896895
2-amino-4-[5-(3-amino-4-carboxybenzene-6-id-1-yl)oxypentoxy]-5-methoxybenzoic acid;uranium
CID 163991939
2-[(3R)-3-ethoxy-2-methylbutyl]-4-methoxy-5-(3-pyrrolidin-1-ylpropoxy)aniline
CID 174070403
2-amino-4-(cyclopropylmethoxy)-5-methoxybenzoic acid
CID 84798459
2-amino-4-[5-[5-amino-2-methoxy-4-(3-methylidenepyrrolidine-1-carbonyl)phenoxy]pentoxy]-5-methoxybenzoic acid
CID 131977348
6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-amine
CID 22649262
2-amino-4-methoxy-5-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61484296
4-methoxy-2-(2-piperidin-1-ylethoxy)benzoic acid
CID 22687707
2-amino-5-(2,2-difluoroethoxy)-4-methoxybenzoic acid
CID 54939430
2-amino-4-methoxy-5-(2,2,2-trifluoroethoxy)benzoic acid
CID 43380092

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid?
The IUPAC name of 2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid (CID 130345860) is 2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid.
What is the SMILES notation for 2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid?
The canonical SMILES for 2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid is COc1cc(C(=O)O)c(N)cc1OCCCN1CCCC1.
What is the InChIKey of 2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid?
The InChIKey is XDNHFEOVJUKUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-20-13-9-11(15(18)19)12(16)10-14(13)21-8-4-7-17-5-2-3-6-17/h9-10H,2-8,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid?
2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid has a molecular weight of 294.35 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-methoxy-4-(3-pyrrolidin-1-ylpropoxy)benzoic acid is sourced from PubChem (CID 130345860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).