methyl 4-[[butyl(formyl)amino]methyl]benzoate

C14H19NO3 — CID 146670056

IUPACmethyl 4-[[butyl(formyl)amino]methyl]benzoate
SMILESCCCCN(C=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19NO3/c1-3-4-9-15(11-16)10-12-5-7-13(8-6-12)14(17)18-2/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyQLOGZIIKTMIYGV-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.23
Rot. Bonds7

About methyl 4-[[butyl(formyl)amino]methyl]benzoate

methyl 4-[[butyl(formyl)amino]methyl]benzoate (PubChem CID 146670056) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is methyl 4-[[butyl(formyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[butyl(formyl)amino]methyl]benzoate
PubChem CID146670056
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namemethyl 4-[[butyl(formyl)amino]methyl]benzoate
SMILESCCCCN(C=O)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C14H19NO3/c1-3-4-9-15(11-16)10-12-5-7-13(8-6-12)14(17)18-2/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyQLOGZIIKTMIYGV-UHFFFAOYSA-N
XLogP2.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[(4-methoxycarbonylphenyl)methyl-propylamino]acetic acid
CID 65064783
methyl 4-[[butylcarbamoyl-[2-(dimethylamino)ethyl]amino]methyl]benzoate
CID 69299765
hexane;methyl 4-methylbenzoate
CID 143689226
methyl 4-[[methyl(pentan-2-yl)amino]methyl]benzoate
CID 43430064
3-[ethyl-[(4-methoxycarbonylphenyl)methyl]amino]propanoic acid
CID 65062900
methyl 4-[3-(4-methoxycarbonylphenyl)propyl]benzoate
CID 4063050
methyl 4-dodecylselanylbenzoate
CID 15497347
methyl 4-[[bis(prop-2-enyl)amino]methyl]benzoate
CID 10263907
methyl 4-[[2-methoxyethyl(3-methoxypropyl)amino]methyl]benzoate
CID 61035373
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
methyl 4-[[bis(6-aminohexyl)amino]methyl]benzoate
CID 152933256
methyl 4-[3-(4-hexylphenyl)-3-oxopropanoyl]benzoate
CID 58428312

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[butyl(formyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[butyl(formyl)amino]methyl]benzoate (CID 146670056) is methyl 4-[[butyl(formyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[butyl(formyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[butyl(formyl)amino]methyl]benzoate is CCCCN(C=O)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[butyl(formyl)amino]methyl]benzoate?
The InChIKey is QLOGZIIKTMIYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-4-9-15(11-16)10-12-5-7-13(8-6-12)14(17)18-2/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 4-[[butyl(formyl)amino]methyl]benzoate?
methyl 4-[[butyl(formyl)amino]methyl]benzoate has a molecular weight of 249.31 g/mol, XLogP of 2.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[butyl(formyl)amino]methyl]benzoate is sourced from PubChem (CID 146670056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).