methyl 2-[(2-methylbutylamino)methyl]benzoate

C14H21NO2 — CID 62693703

IUPACmethyl 2-[(2-methylbutylamino)methyl]benzoate
SMILESCCC(C)CNCc1ccccc1C(=O)OC
InChIInChI=1S/C14H21NO2/c1-4-11(2)9-15-10-12-7-5-6-8-13(12)14(16)17-3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyCOLFUNTXDWFAAO-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.61
Rot. Bonds6

About methyl 2-[(2-methylbutylamino)methyl]benzoate

methyl 2-[(2-methylbutylamino)methyl]benzoate (PubChem CID 62693703) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is methyl 2-[(2-methylbutylamino)methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylbutylamino)methyl]benzoate
PubChem CID62693703
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namemethyl 2-[(2-methylbutylamino)methyl]benzoate
SMILESCCC(C)CNCc1ccccc1C(=O)OC
InChIInChI=1S/C14H21NO2/c1-4-11(2)9-15-10-12-7-5-6-8-13(12)14(16)17-3/h5-8,11,15H,4,9-10H2,1-3H3
InChIKeyCOLFUNTXDWFAAO-UHFFFAOYSA-N
XLogP2.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(2-methylbutylamino)methyl]benzoate 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

methyl 2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzoate
CID 63981055
methyl 2-[(2,2-diethoxyethylamino)methyl]benzoate
CID 79547520
(2R)-N-[(2-methoxyphenyl)methyl]-2-methylbutan-1-amine
CID 28612668
methyl 2-[(2-aminoethylamino)methyl]benzoate
CID 60889481
methyl 2-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60781352
methyl 2-[[[3-(diethylamino)-3-oxopropyl]amino]methyl]benzoate
CID 60925943
methyl 2-[[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]benzoate
CID 113352366
methyl 2-[[(1-ethoxy-1-oxopropan-2-yl)amino]methyl]benzoate
CID 61498557
ethane;methyl 2-(bromomethyl)benzoate
CID 90979154
ethane;methyl 2-(bromomethyl)benzoate
CID 90986523
methyl 2-[(1-phenylethylamino)methyl]benzoate
CID 43755919
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylbutylamino)methyl]benzoate?
The IUPAC name of methyl 2-[(2-methylbutylamino)methyl]benzoate (CID 62693703) is methyl 2-[(2-methylbutylamino)methyl]benzoate.
What is the SMILES notation for methyl 2-[(2-methylbutylamino)methyl]benzoate?
The canonical SMILES for methyl 2-[(2-methylbutylamino)methyl]benzoate is CCC(C)CNCc1ccccc1C(=O)OC.
What is the InChIKey of methyl 2-[(2-methylbutylamino)methyl]benzoate?
The InChIKey is COLFUNTXDWFAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-11(2)9-15-10-12-7-5-6-8-13(12)14(16)17-3/h5-8,11,15H,4,9-10H2,1-3H3.
What are the key properties of methyl 2-[(2-methylbutylamino)methyl]benzoate?
methyl 2-[(2-methylbutylamino)methyl]benzoate has a molecular weight of 235.33 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylbutylamino)methyl]benzoate is sourced from PubChem (CID 62693703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).