4-methylpentyl 2-amino-6-methylbenzoate

C14H21NO2 — CID 63446716

IUPAC4-methylpentyl 2-amino-6-methylbenzoate
SMILESCc1cccc(N)c1C(=O)OCCCC(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)6-5-9-17-14(16)13-11(3)7-4-8-12(13)15/h4,7-8,10H,5-6,9,15H2,1-3H3
InChIKeyYPXRQOVDVIFOMG-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.17
Rot. Bonds5

About 4-methylpentyl 2-amino-6-methylbenzoate

4-methylpentyl 2-amino-6-methylbenzoate (PubChem CID 63446716) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is 4-methylpentyl 2-amino-6-methylbenzoate.

Molecular Properties

Compound Name4-methylpentyl 2-amino-6-methylbenzoate
PubChem CID63446716
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name4-methylpentyl 2-amino-6-methylbenzoate
SMILESCc1cccc(N)c1C(=O)OCCCC(C)C
InChIInChI=1S/C14H21NO2/c1-10(2)6-5-9-17-14(16)13-11(3)7-4-8-12(13)15/h4,7-8,10H,5-6,9,15H2,1-3H3
InChIKeyYPXRQOVDVIFOMG-UHFFFAOYSA-N
XLogP3.17
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-methylpentyl 2-amino-6-methylbenzoate 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-methylpentyl 2-amino-6-fluorobenzoate
CID 61302884
2-propan-2-yloxyethyl 2-amino-6-methylbenzoate
CID 61308511
4-methylpentyl 2-methylbenzoate
CID 576918
2-amino-6-methyl-N-(4-methylpentyl)benzamide
CID 61125190
2-amino-6-methyl-N-(7-methyloctyl)benzamide
CID 107814563
tetrakis(6-methylheptyl) benzene-1,2,3,4-tetracarboxylate
CID 141011153
[2-[methyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-6-methylbenzoate
CID 61320786
(2-methylphenyl)methyl 2-amino-6-methylbenzoate
CID 61321743
2-(2-amino-6-methylbenzoyl)oxybutanoic acid
CID 64661796
2-(3-methylbutoxy)ethyl 2-amino-6-chlorobenzoate
CID 63661136
2-O-ethyl 1-O-(4-methylpentyl) 3-tert-butylbenzene-1,2-dicarboxylate
CID 23502377
cyclopropylmethyl 2-amino-6-methylbenzoate
CID 61310985

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-amino-6-methylbenzoate?
The IUPAC name of 4-methylpentyl 2-amino-6-methylbenzoate (CID 63446716) is 4-methylpentyl 2-amino-6-methylbenzoate.
What is the SMILES notation for 4-methylpentyl 2-amino-6-methylbenzoate?
The canonical SMILES for 4-methylpentyl 2-amino-6-methylbenzoate is Cc1cccc(N)c1C(=O)OCCCC(C)C.
What is the InChIKey of 4-methylpentyl 2-amino-6-methylbenzoate?
The InChIKey is YPXRQOVDVIFOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-10(2)6-5-9-17-14(16)13-11(3)7-4-8-12(13)15/h4,7-8,10H,5-6,9,15H2,1-3H3.
What are the key properties of 4-methylpentyl 2-amino-6-methylbenzoate?
4-methylpentyl 2-amino-6-methylbenzoate has a molecular weight of 235.33 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-amino-6-methylbenzoate is sourced from PubChem (CID 63446716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).