4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid

C15H23NO3 — CID 122036106

IUPAC4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid
SMILESCOCC(CC(C)C)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO3/c1-11(2)8-14(10-19-3)16-9-12-4-6-13(7-5-12)15(17)18/h4-7,11,14,16H,8-10H2,1-3H3,(H,17,18)
InChIKeyDMVNYTJSHXACHW-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.54
Rot. Bonds8

About 4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid

4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid (PubChem CID 122036106) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid
PubChem CID122036106
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid
SMILESCOCC(CC(C)C)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C15H23NO3/c1-11(2)8-14(10-19-3)16-9-12-4-6-13(7-5-12)15(17)18/h4-7,11,14,16H,8-10H2,1-3H3,(H,17,18)
InChIKeyDMVNYTJSHXACHW-UHFFFAOYSA-N
XLogP2.54
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
CID 64605268
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
4-[[[1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]amino]methyl]benzoic acid
CID 65348249
4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
3-[[(1-hydroxy-3-methoxypropan-2-yl)amino]methyl]benzoic acid
CID 106191012
4-[(2-methylpropoxycarbonylamino)methyl]benzoic acid
CID 43176413
4-[[[1-(4-ethoxyphenyl)-2-methoxyethyl]amino]methyl]benzoic acid
CID 122034082
4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid
CID 122036161
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
4-[2-(1-methoxybutan-2-ylamino)ethoxy]benzoic acid
CID 103253450

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid (CID 122036106) is 4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid is COCC(CC(C)C)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid?
The InChIKey is DMVNYTJSHXACHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-11(2)8-14(10-19-3)16-9-12-4-6-13(7-5-12)15(17)18/h4-7,11,14,16H,8-10H2,1-3H3,(H,17,18).
What are the key properties of 4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid?
4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid has a molecular weight of 265.35 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 122036106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).