4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid

C21H27NO4 — CID 67079434

IUPAC4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid
SMILESCCCCC(OCc1ccc(OC)cc1)C(N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27NO4/c1-3-4-5-19(26-14-15-6-12-18(25-2)13-7-15)20(22)16-8-10-17(11-9-16)21(23)24/h6-13,19-20H,3-5,14,22H2,1-2H3,(H,23,24)
InChIKeyZCGHJBBWSSTHHS-UHFFFAOYSA-N
MW357.45 g/mol
LogP4.17
Rot. Bonds10

About 4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid

4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid (PubChem CID 67079434) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid.

Molecular Properties

Compound Name4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid
PubChem CID67079434
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid
SMILESCCCCC(OCc1ccc(OC)cc1)C(N)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H27NO4/c1-3-4-5-19(26-14-15-6-12-18(25-2)13-7-15)20(22)16-8-10-17(11-9-16)21(23)24/h6-13,19-20H,3-5,14,22H2,1-2H3,(H,23,24)
InChIKeyZCGHJBBWSSTHHS-UHFFFAOYSA-N
XLogP4.17
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxybenzoic acid;4-methoxybenzoic acid;4-pentylphenol
CID 70601165
4-[1-amino-2-[(4-phenylphenyl)methoxy]hexyl]-N-(2-amino-3-pyridinyl)benzamide
CID 67078852
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
4-(aminomethyl)-N-[1-(4-methoxyphenyl)pentyl]benzamide
CID 119318120
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
ethyl 2-[(4-methoxyphenyl)methoxy]butanoate
CID 64663670
1-(4-methoxyphenyl)pentan-1-ol
CID 10176510
4-hexan-2-yloxybenzoic acid
CID 19593666
1-(heptan-2-yloxymethyl)-4-methoxybenzene
CID 142701861
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
ethyl acetate;4-methoxybenzoic acid
CID 158342660

Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid?
The IUPAC name of 4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid (CID 67079434) is 4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid.
What is the SMILES notation for 4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid?
The canonical SMILES for 4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid is CCCCC(OCc1ccc(OC)cc1)C(N)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid?
The InChIKey is ZCGHJBBWSSTHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-3-4-5-19(26-14-15-6-12-18(25-2)13-7-15)20(22)16-8-10-17(11-9-16)21(23)24/h6-13,19-20H,3-5,14,22H2,1-2H3,(H,23,24).
What are the key properties of 4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid?
4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid has a molecular weight of 357.45 g/mol, XLogP of 4.17, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-[(4-methoxyphenyl)methoxy]hexyl]benzoic acid is sourced from PubChem (CID 67079434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).