2-[(5-methoxypentylamino)methyl]benzoic acid

C14H21NO3 — CID 114131402

IUPAC2-[(5-methoxypentylamino)methyl]benzoic acid
SMILESCOCCCCCNCc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-18-10-6-2-5-9-15-11-12-7-3-4-8-13(12)14(16)17/h3-4,7-8,15H,2,5-6,9-11H2,1H3,(H,16,17)
InChIKeyXXTREXHCFCDQEF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.29
Rot. Bonds9

About 2-[(5-methoxypentylamino)methyl]benzoic acid

2-[(5-methoxypentylamino)methyl]benzoic acid (PubChem CID 114131402) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(5-methoxypentylamino)methyl]benzoic acid.

Molecular Properties

Compound Name2-[(5-methoxypentylamino)methyl]benzoic acid
PubChem CID114131402
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(5-methoxypentylamino)methyl]benzoic acid
SMILESCOCCCCCNCc1ccccc1C(=O)O
InChIInChI=1S/C14H21NO3/c1-18-10-6-2-5-9-15-11-12-7-3-4-8-13(12)14(16)17/h3-4,7-8,15H,2,5-6,9-11H2,1H3,(H,16,17)
InChIKeyXXTREXHCFCDQEF-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3-methoxypropylamino)ethoxy]benzoic acid
CID 103237137
2-[(pent-4-ynylamino)methyl]benzoic acid
CID 106222657
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
CID 17156841
2-[[2-(2-methoxyphenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17207529
2-[[(1-hydroxy-4-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 114210889
2-[(4-methoxybutylamino)methyl]-6-nitrobenzoic acid
CID 103244330
2-[(2-phenylethylamino)methyl]benzoic acid
CID 17157313
methyl 2-[(5-methylsulfanylpentylamino)methyl]benzoate
CID 104928219
2-[2-(2-methoxyethoxyamino)-2-oxoethyl]benzoic acid
CID 104601734
2-[[[3-(methylamino)-3-oxopropyl]amino]methyl]benzoic acid
CID 103245961
2-[2-[[2-(2-methoxyethylamino)-2-oxoethyl]amino]-2-oxoethyl]benzoic acid
CID 115923787
2-[[2-(2-methoxyethyl)anilino]methyl]benzoic acid
CID 103268818

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methoxypentylamino)methyl]benzoic acid?
The IUPAC name of 2-[(5-methoxypentylamino)methyl]benzoic acid (CID 114131402) is 2-[(5-methoxypentylamino)methyl]benzoic acid.
What is the SMILES notation for 2-[(5-methoxypentylamino)methyl]benzoic acid?
The canonical SMILES for 2-[(5-methoxypentylamino)methyl]benzoic acid is COCCCCCNCc1ccccc1C(=O)O.
What is the InChIKey of 2-[(5-methoxypentylamino)methyl]benzoic acid?
The InChIKey is XXTREXHCFCDQEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-18-10-6-2-5-9-15-11-12-7-3-4-8-13(12)14(16)17/h3-4,7-8,15H,2,5-6,9-11H2,1H3,(H,16,17).
What are the key properties of 2-[(5-methoxypentylamino)methyl]benzoic acid?
2-[(5-methoxypentylamino)methyl]benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methoxypentylamino)methyl]benzoic acid is sourced from PubChem (CID 114131402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).