4-[bis(4-hydroxypentyl)amino]benzoic acid

C17H27NO4 — CID 22994623

IUPAC4-[bis(4-hydroxypentyl)amino]benzoic acid
SMILESCC(O)CCCN(CCCC(C)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H27NO4/c1-13(19)5-3-11-18(12-4-6-14(2)20)16-9-7-15(8-10-16)17(21)22/h7-10,13-14,19-20H,3-6,11-12H2,1-2H3,(H,21,22)
InChIKeyYWVQMOVMXGEHAK-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.51
Rot. Bonds10

About 4-[bis(4-hydroxypentyl)amino]benzoic acid

4-[bis(4-hydroxypentyl)amino]benzoic acid (PubChem CID 22994623) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-[bis(4-hydroxypentyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[bis(4-hydroxypentyl)amino]benzoic acid
PubChem CID22994623
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name4-[bis(4-hydroxypentyl)amino]benzoic acid
SMILESCC(O)CCCN(CCCC(C)O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C17H27NO4/c1-13(19)5-3-11-18(12-4-6-14(2)20)16-9-7-15(8-10-16)17(21)22/h7-10,13-14,19-20H,3-6,11-12H2,1-2H3,(H,21,22)
InChIKeyYWVQMOVMXGEHAK-UHFFFAOYSA-N
XLogP2.51
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2,3-dihydroxybutyl(3-hydroxypropyl)amino]benzoic acid
CID 22994624
4-[bis(2-methylsulfonylethyl)amino]benzoic acid
CID 23168887
4-[2-[4-carboxy-N-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]anilino]ethyl-[2-(4-carboxy-N-(4-carboxyphenyl)anilino)ethyl]amino]benzoic acid
CID 134540937
4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
tris(propane-1,2-diol);terephthalic acid
CID 70477156
ethane-1,1-diol;terephthalic acid
CID 68971815
4-aminobenzoic acid;(2R)-octan-2-ol
CID 71443340
benzoic acid;butane-1,3-diol
CID 66626965
[4-[bis(2-hydroxyethyl)amino]phenyl]-[4-[bis(2-hydroxypropyl)amino]phenyl]methanone
CID 21325578
4-[ethyl(propan-2-yl)amino]benzoic acid
CID 43265964
4-(dimethylamino)-N-(4-hydroxypentyl)benzamide
CID 107329726
4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
CID 20738362

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-hydroxypentyl)amino]benzoic acid?
The IUPAC name of 4-[bis(4-hydroxypentyl)amino]benzoic acid (CID 22994623) is 4-[bis(4-hydroxypentyl)amino]benzoic acid.
What is the SMILES notation for 4-[bis(4-hydroxypentyl)amino]benzoic acid?
The canonical SMILES for 4-[bis(4-hydroxypentyl)amino]benzoic acid is CC(O)CCCN(CCCC(C)O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[bis(4-hydroxypentyl)amino]benzoic acid?
The InChIKey is YWVQMOVMXGEHAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-13(19)5-3-11-18(12-4-6-14(2)20)16-9-7-15(8-10-16)17(21)22/h7-10,13-14,19-20H,3-6,11-12H2,1-2H3,(H,21,22).
What are the key properties of 4-[bis(4-hydroxypentyl)amino]benzoic acid?
4-[bis(4-hydroxypentyl)amino]benzoic acid has a molecular weight of 309.41 g/mol, XLogP of 2.51, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-hydroxypentyl)amino]benzoic acid is sourced from PubChem (CID 22994623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).