2-amino-5-heptoxybenzoic acid

C14H21NO3 — CID 54888058

IUPAC2-amino-5-heptoxybenzoic acid
SMILESCCCCCCCOc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-9-18-11-7-8-13(15)12(10-11)14(16)17/h7-8,10H,2-6,9,15H2,1H3,(H,16,17)
InChIKeyLVTPFWYIOXXESS-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.32
Rot. Bonds8

About 2-amino-5-heptoxybenzoic acid

2-amino-5-heptoxybenzoic acid (PubChem CID 54888058) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-amino-5-heptoxybenzoic acid.

Molecular Properties

Compound Name2-amino-5-heptoxybenzoic acid
PubChem CID54888058
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-amino-5-heptoxybenzoic acid
SMILESCCCCCCCOc1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C14H21NO3/c1-2-3-4-5-6-9-18-11-7-8-13(15)12(10-11)14(16)17/h7-8,10H,2-6,9,15H2,1H3,(H,16,17)
InChIKeyLVTPFWYIOXXESS-UHFFFAOYSA-N
XLogP3.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.32
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

2-amino-5-propoxybenzoic acid
CID 12719187
2,5-didodecoxybenzoic acid
CID 168826367
5-hexoxy-2-hydroxybenzoic acid
CID 19036724
5-hexadecoxy-2-hydroxybenzoic acid
CID 21495003
5-hexoxy-2-methylbenzoic acid;hydrochloride
CID 129135578
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-amino-5-(2-methoxyethoxy)benzoic acid
CID 12719199
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
2-iodyl-5-octoxybenzoic acid
CID 3828881
2-methyl-4-nonoxyaniline
CID 43128997
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
4-heptoxybenzene-1,2-diamine
CID 54795786

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-heptoxybenzoic acid?
The IUPAC name of 2-amino-5-heptoxybenzoic acid (CID 54888058) is 2-amino-5-heptoxybenzoic acid.
What is the SMILES notation for 2-amino-5-heptoxybenzoic acid?
The canonical SMILES for 2-amino-5-heptoxybenzoic acid is CCCCCCCOc1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-heptoxybenzoic acid?
The InChIKey is LVTPFWYIOXXESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-18-11-7-8-13(15)12(10-11)14(16)17/h7-8,10H,2-6,9,15H2,1H3,(H,16,17).
What are the key properties of 2-amino-5-heptoxybenzoic acid?
2-amino-5-heptoxybenzoic acid has a molecular weight of 251.33 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-heptoxybenzoic acid is sourced from PubChem (CID 54888058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).