2-methylpentyl 3-amino-4-methoxybenzoate

C14H21NO3 — CID 62265567

IUPAC2-methylpentyl 3-amino-4-methoxybenzoate
SMILESCCCC(C)COC(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C14H21NO3/c1-4-5-10(2)9-18-14(16)11-6-7-13(17-3)12(15)8-11/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyNWKCMTQEEHMQHO-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.87
Rot. Bonds6

About 2-methylpentyl 3-amino-4-methoxybenzoate

2-methylpentyl 3-amino-4-methoxybenzoate (PubChem CID 62265567) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-methylpentyl 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name2-methylpentyl 3-amino-4-methoxybenzoate
PubChem CID62265567
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-methylpentyl 3-amino-4-methoxybenzoate
SMILESCCCC(C)COC(=O)c1ccc(OC)c(N)c1
InChIInChI=1S/C14H21NO3/c1-4-5-10(2)9-18-14(16)11-6-7-13(17-3)12(15)8-11/h6-8,10H,4-5,9,15H2,1-3H3
InChIKeyNWKCMTQEEHMQHO-UHFFFAOYSA-N
XLogP2.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.87
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

2-methylpentyl 3-amino-4-ethoxybenzoate
CID 55055867
2-methylpentyl 3-amino-4-methylbenzoate
CID 62265210
4-(2-methylpentoxycarbonyl)benzoic acid
CID 174193662
2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
CID 61308324
hexyl 3-amino-4-methoxybenzoate
CID 61310261
1-ethoxypropan-2-yl 3-amino-4-methoxybenzoate
CID 103489037
2-methylpentyl 6-aminopyridine-3-carboxylate
CID 103284118
2-methylpentyl 2-methoxy-5-sulfamoylbenzoate
CID 103286167
2-methylpentyl 6-bromopyridine-3-carboxylate
CID 103285936
3-amino-4-methoxy-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 61109312
3-fluoropropyl 3-amino-4-methoxybenzoate
CID 81113544
2-methylpentyl 4-butylbenzoate
CID 91723771

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 3-amino-4-methoxybenzoate?
The IUPAC name of 2-methylpentyl 3-amino-4-methoxybenzoate (CID 62265567) is 2-methylpentyl 3-amino-4-methoxybenzoate.
What is the SMILES notation for 2-methylpentyl 3-amino-4-methoxybenzoate?
The canonical SMILES for 2-methylpentyl 3-amino-4-methoxybenzoate is CCCC(C)COC(=O)c1ccc(OC)c(N)c1.
What is the InChIKey of 2-methylpentyl 3-amino-4-methoxybenzoate?
The InChIKey is NWKCMTQEEHMQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-4-5-10(2)9-18-14(16)11-6-7-13(17-3)12(15)8-11/h6-8,10H,4-5,9,15H2,1-3H3.
What are the key properties of 2-methylpentyl 3-amino-4-methoxybenzoate?
2-methylpentyl 3-amino-4-methoxybenzoate has a molecular weight of 251.33 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 3-amino-4-methoxybenzoate is sourced from PubChem (CID 62265567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).