3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid

C15H23NO3 — CID 62018229

IUPAC3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
SMILESCCC(C)N(CC)Cc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C15H23NO3/c1-5-11(3)16(6-2)10-13-9-12(15(17)18)7-8-14(13)19-4/h7-9,11H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyKZAGVVCWXSVWFX-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.01
Rot. Bonds7

About 3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid

3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid (PubChem CID 62018229) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
PubChem CID62018229
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid
SMILESCCC(C)N(CC)Cc1cc(C(=O)O)ccc1OC
InChIInChI=1S/C15H23NO3/c1-5-11(3)16(6-2)10-13-9-12(15(17)18)7-8-14(13)19-4/h7-9,11H,5-6,10H2,1-4H3,(H,17,18)
InChIKeyKZAGVVCWXSVWFX-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-4-methoxybenzoic acid
CID 62017479
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
2-[butan-2-yl-[(2-methoxy-5-methylphenyl)methyl]amino]acetic acid
CID 60834543
3-[ethyl-[(5-fluoro-2-methoxyphenyl)methyl]amino]butanoic acid
CID 62827812
3-[[2,2-dimethylpropyl(methyl)amino]methyl]-4-methoxybenzoic acid
CID 62019167
4-methoxy-3-[(N-methylanilino)methyl]benzoic acid
CID 62016912
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-chlorobenzoic acid
CID 102669914
4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-3-fluorobenzoic acid
CID 63075063
3-[2-(disulfanyl)propyl]-4-methoxybenzoic acid
CID 20976466
2-[butan-2-yl-[(2-methoxyphenyl)methyl]amino]acetic acid
CID 60833584
2-[butan-2-yl(ethyl)amino]-1-(3-fluoro-4-methoxyphenyl)ethanone
CID 43795984
3-(butan-2-ylamino)-4-methoxybenzoic acid
CID 63742955

Frequently Asked Questions

What is the IUPAC name of 3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid (CID 62018229) is 3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid is CCC(C)N(CC)Cc1cc(C(=O)O)ccc1OC.
What is the InChIKey of 3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid?
The InChIKey is KZAGVVCWXSVWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-5-11(3)16(6-2)10-13-9-12(15(17)18)7-8-14(13)19-4/h7-9,11H,5-6,10H2,1-4H3,(H,17,18).
What are the key properties of 3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid?
3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid has a molecular weight of 265.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[butan-2-yl(ethyl)amino]methyl]-4-methoxybenzoic acid is sourced from PubChem (CID 62018229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).