[4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate

C13H19NO4 — CID 174384590

IUPAC[4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(OC)cc(CN)cc1OC
InChIInChI=1S/C13H19NO4/c1-4-5-12(15)18-13-10(16-2)6-9(8-14)7-11(13)17-3/h6-7H,4-5,8,14H2,1-3H3
InChIKeyKTCTWSMZYDQQEO-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.87
Rot. Bonds6

About [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate

[4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate (PubChem CID 174384590) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate.

Molecular Properties

Compound Name[4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate
PubChem CID174384590
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name[4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate
SMILESCCCC(=O)Oc1c(OC)cc(CN)cc1OC
InChIInChI=1S/C13H19NO4/c1-4-5-12(15)18-13-10(16-2)6-9(8-14)7-11(13)17-3/h6-7H,4-5,8,14H2,1-3H3
InChIKeyKTCTWSMZYDQQEO-UHFFFAOYSA-N
XLogP1.87
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate 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

(2-butanoyloxy-3-methoxyphenyl) butanoate
CID 140675737
4-[4-(aminomethyl)-2-methoxyphenoxy]-4-oxobutanoic acid
CID 22894239
propyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 56929908
bis(2,6-dimethoxyphenyl) butanedioate
CID 91737376
[2,6-dimethoxy-4-[2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethyl]phenyl] butanoate
CID 101476444
4-butanoyloxy-3-methoxy-5-(methylsulfanylmethyl)benzoic acid
CID 91678101
(4-amino-2,6-dimethoxyphenyl) 2-bromoacetate
CID 169174746
(3-methoxy-2-pentanoyloxyphenyl) pentanoate
CID 90032115
ethyl 2-[(3,4,5-trimethoxyphenyl)methylamino]acetate
CID 23052527
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(3-bromo-5-methoxy-4-pentoxyphenyl)methanamine
CID 7139507
[3,5-dimethoxy-4-(4-methoxybutoxy)phenyl]methanamine
CID 104646966

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate?
The IUPAC name of [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate (CID 174384590) is [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate.
What is the SMILES notation for [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate?
The canonical SMILES for [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate is CCCC(=O)Oc1c(OC)cc(CN)cc1OC.
What is the InChIKey of [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate?
The InChIKey is KTCTWSMZYDQQEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-4-5-12(15)18-13-10(16-2)6-9(8-14)7-11(13)17-3/h6-7H,4-5,8,14H2,1-3H3.
What are the key properties of [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate?
[4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate has a molecular weight of 253.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-2,6-dimethoxyphenyl] butanoate is sourced from PubChem (CID 174384590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).