methyl 4-amino-3-(dibutylamino)benzoate

C16H26N2O2 — CID 82785041

IUPACmethyl 4-amino-3-(dibutylamino)benzoate
SMILESCCCCN(CCCC)c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C16H26N2O2/c1-4-6-10-18(11-7-5-2)15-12-13(16(19)20-3)8-9-14(15)17/h8-9,12H,4-7,10-11,17H2,1-3H3
InChIKeyLVMBHRMUUFBRGM-UHFFFAOYSA-N
MW278.40 g/mol
LogP3.46
Rot. Bonds8

About methyl 4-amino-3-(dibutylamino)benzoate

methyl 4-amino-3-(dibutylamino)benzoate (PubChem CID 82785041) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is methyl 4-amino-3-(dibutylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(dibutylamino)benzoate
PubChem CID82785041
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Namemethyl 4-amino-3-(dibutylamino)benzoate
SMILESCCCCN(CCCC)c1cc(C(=O)OC)ccc1N
InChIInChI=1S/C16H26N2O2/c1-4-6-10-18(11-7-5-2)15-12-13(16(19)20-3)8-9-14(15)17/h8-9,12H,4-7,10-11,17H2,1-3H3
InChIKeyLVMBHRMUUFBRGM-UHFFFAOYSA-N
XLogP3.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[bis(2-hydroxyethyl)amino]benzoate
CID 82786040
4-amino-3-[butyl(ethyl)amino]-N-ethylbenzamide
CID 55190897
methyl 4-amino-3-[cyclopropylmethyl(ethyl)amino]benzoate
CID 82796178
methyl 4-amino-3-(dimethylamino)benzoate;hydrochloride
CID 75525893
methyl 4-amino-3-[3-methoxypropyl(methyl)amino]benzoate
CID 82795630
4-amino-3-(dipropylamino)benzoic acid
CID 82791278
methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
methyl 4-amino-3-[methyl(2-methylsulfanylethyl)amino]benzoate
CID 112663478
3-amino-4-(dibutylamino)benzoic acid
CID 22096622
3-amino-4-(dibutylamino)benzamide
CID 43448369
methyl 4-amino-3-[ethyl(1-methoxypropan-2-yl)amino]benzoate
CID 82785013

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(dibutylamino)benzoate?
The IUPAC name of methyl 4-amino-3-(dibutylamino)benzoate (CID 82785041) is methyl 4-amino-3-(dibutylamino)benzoate.
What is the SMILES notation for methyl 4-amino-3-(dibutylamino)benzoate?
The canonical SMILES for methyl 4-amino-3-(dibutylamino)benzoate is CCCCN(CCCC)c1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-(dibutylamino)benzoate?
The InChIKey is LVMBHRMUUFBRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-6-10-18(11-7-5-2)15-12-13(16(19)20-3)8-9-14(15)17/h8-9,12H,4-7,10-11,17H2,1-3H3.
What are the key properties of methyl 4-amino-3-(dibutylamino)benzoate?
methyl 4-amino-3-(dibutylamino)benzoate has a molecular weight of 278.40 g/mol, XLogP of 3.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-(dibutylamino)benzoate is sourced from PubChem (CID 82785041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).