4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid

C13H19NO3 — CID 64605268

IUPAC4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
SMILESCOCCC(C)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-10(7-8-17-2)14-9-11-3-5-12(6-4-11)13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyDSWQOBCIBGMPIF-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.90
Rot. Bonds7

About 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid

4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid (PubChem CID 64605268) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
PubChem CID64605268
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid
SMILESCOCCC(C)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C13H19NO3/c1-10(7-8-17-2)14-9-11-3-5-12(6-4-11)13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16)
InChIKeyDSWQOBCIBGMPIF-UHFFFAOYSA-N
XLogP1.90
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[(4-methoxy-4-oxobutan-2-yl)amino]methyl]benzoic acid
CID 114283698
4-methoxy-N-[(4-phenylphenyl)methyl]butan-2-amine
CID 62734283
4-[[(1-methoxy-4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 122036106
4-[(4-cyclohexylbutan-2-ylamino)methyl]benzoic acid
CID 122031433
4-[[4-[4-(difluoromethoxy)phenyl]butan-2-ylamino]methyl]benzoic acid
CID 122036120
4-[[[(2R)-1-methoxypropan-2-yl]carbamoylamino]methyl]benzoic acid
CID 122008675
4-methoxy-N-[(4-propoxyphenyl)methyl]butan-2-amine
CID 62733175
4-[[[1-(3-fluorophenyl)-4-methoxybutan-2-yl]amino]methyl]benzoic acid
CID 122036161
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[[4-(1,3-dioxoisoindol-2-yl)butan-2-ylamino]methyl]benzoic acid
CID 122036124
4-(bromomethyl)-N-(4-methoxybutan-2-yl)benzamide
CID 102851748
4-[[[(2R)-1-(ethylsulfonylamino)propan-2-yl]amino]methyl]benzoic acid
CID 125447770

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid?
The IUPAC name of 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid (CID 64605268) is 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid is COCCC(C)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid?
The InChIKey is DSWQOBCIBGMPIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10(7-8-17-2)14-9-11-3-5-12(6-4-11)13(15)16/h3-6,10,14H,7-9H2,1-2H3,(H,15,16).
What are the key properties of 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid?
4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxybutan-2-ylamino)methyl]benzoic acid is sourced from PubChem (CID 64605268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).