2-[1-(dipentylamino)pentoxy]benzoic acid

C22H37NO3 — CID 66774571

IUPAC2-[1-(dipentylamino)pentoxy]benzoic acid
SMILESCCCCCN(CCCCC)C(CCCC)Oc1ccccc1C(=O)O
InChIInChI=1S/C22H37NO3/c1-4-7-12-17-23(18-13-8-5-2)21(16-9-6-3)26-20-15-11-10-14-19(20)22(24)25/h10-11,14-15,21H,4-9,12-13,16-18H2,1-3H3,(H,24,25)
InChIKeyYQQZTFCICNNMFC-UHFFFAOYSA-N
MW363.54 g/mol
LogP5.96
Rot. Bonds15

About 2-[1-(dipentylamino)pentoxy]benzoic acid

2-[1-(dipentylamino)pentoxy]benzoic acid (PubChem CID 66774571) has the molecular formula C22H37NO3 and a molecular weight of 363.54 g/mol. Its IUPAC name is 2-[1-(dipentylamino)pentoxy]benzoic acid.

Molecular Properties

Compound Name2-[1-(dipentylamino)pentoxy]benzoic acid
PubChem CID66774571
Molecular FormulaC22H37NO3
Molecular Weight363.54 g/mol
Exact Mass363.28
IUPAC Name2-[1-(dipentylamino)pentoxy]benzoic acid
SMILESCCCCCN(CCCCC)C(CCCC)Oc1ccccc1C(=O)O
InChIInChI=1S/C22H37NO3/c1-4-7-12-17-23(18-13-8-5-2)21(16-9-6-3)26-20-15-11-10-14-19(20)22(24)25/h10-11,14-15,21H,4-9,12-13,16-18H2,1-3H3,(H,24,25)
InChIKeyYQQZTFCICNNMFC-UHFFFAOYSA-N
XLogP5.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.54
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-tetradecan-5-yloxybenzoic acid
CID 54162173
2-[(2R)-octan-2-yl]oxybenzoic acid
CID 29003628
2-[3-[(4S)-2-[bis(2-hydroxyethyl)amino]-1,3,4-trihydroxypentan-3-yl]-1-(dioctylamino)octoxy]benzoic acid
CID 87303661
2-[1-oxo-1-(pentylamino)propan-2-yl]oxybenzoic acid
CID 43113670
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
2-butoxybenzoic acid;carbonic acid
CID 137455653
decane;phthalic acid
CID 158763790
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-(3-hydroxyhexadecoxy)benzoic acid
CID 139706137
2-[pentyl(1-phenylethyl)amino]acetic acid
CID 70551743

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dipentylamino)pentoxy]benzoic acid?
The IUPAC name of 2-[1-(dipentylamino)pentoxy]benzoic acid (CID 66774571) is 2-[1-(dipentylamino)pentoxy]benzoic acid.
What is the SMILES notation for 2-[1-(dipentylamino)pentoxy]benzoic acid?
The canonical SMILES for 2-[1-(dipentylamino)pentoxy]benzoic acid is CCCCCN(CCCCC)C(CCCC)Oc1ccccc1C(=O)O.
What is the InChIKey of 2-[1-(dipentylamino)pentoxy]benzoic acid?
The InChIKey is YQQZTFCICNNMFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3/c1-4-7-12-17-23(18-13-8-5-2)21(16-9-6-3)26-20-15-11-10-14-19(20)22(24)25/h10-11,14-15,21H,4-9,12-13,16-18H2,1-3H3,(H,24,25).
What are the key properties of 2-[1-(dipentylamino)pentoxy]benzoic acid?
2-[1-(dipentylamino)pentoxy]benzoic acid has a molecular weight of 363.54 g/mol, XLogP of 5.96, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dipentylamino)pentoxy]benzoic acid is sourced from PubChem (CID 66774571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).