4,4-dimethylpentyl 3-amino-5-methylbenzoate

C15H23NO2 — CID 114210100

IUPAC4,4-dimethylpentyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCCC(C)(C)C)c1
InChIInChI=1S/C15H23NO2/c1-11-8-12(10-13(16)9-11)14(17)18-7-5-6-15(2,3)4/h8-10H,5-7,16H2,1-4H3
InChIKeyOUVGKPSXUHFVNZ-UHFFFAOYSA-N
MW249.35 g/mol
LogP3.56
Rot. Bonds4

About 4,4-dimethylpentyl 3-amino-5-methylbenzoate

4,4-dimethylpentyl 3-amino-5-methylbenzoate (PubChem CID 114210100) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is 4,4-dimethylpentyl 3-amino-5-methylbenzoate.

Molecular Properties

Compound Name4,4-dimethylpentyl 3-amino-5-methylbenzoate
PubChem CID114210100
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Name4,4-dimethylpentyl 3-amino-5-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCCCC(C)(C)C)c1
InChIInChI=1S/C15H23NO2/c1-11-8-12(10-13(16)9-11)14(17)18-7-5-6-15(2,3)4/h8-10H,5-7,16H2,1-4H3
InChIKeyOUVGKPSXUHFVNZ-UHFFFAOYSA-N
XLogP3.56
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 53.56
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'}

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Related Compounds

4,4-dimethylpentyl benzoate
CID 138733970
4-prop-2-enoyloxybutyl 3,5-dimethylbenzoate
CID 137415625
decyl 3,5-diaminobenzoate
CID 22501528
6-methoxyhexyl 3,5-diaminobenzoate
CID 143490079
2,2,2-trifluoroethoxymethyl 3-amino-5-methylbenzoate
CID 106705801
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
CID 61321796
3,3-dimethylbutyl 3-amino-4-bromobenzoate
CID 54957630
2-(1-methylimidazol-2-yl)ethyl 3-amino-5-methylbenzoate
CID 114531090
ethyl 3-amino-5-tert-butylbenzoate
CID 66733097
[2-(dimethylamino)-2-methylpropyl] 3,5-dimethylbenzoate
CID 71391256

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethylpentyl 3-amino-5-methylbenzoate?
The IUPAC name of 4,4-dimethylpentyl 3-amino-5-methylbenzoate (CID 114210100) is 4,4-dimethylpentyl 3-amino-5-methylbenzoate.
What is the SMILES notation for 4,4-dimethylpentyl 3-amino-5-methylbenzoate?
The canonical SMILES for 4,4-dimethylpentyl 3-amino-5-methylbenzoate is Cc1cc(N)cc(C(=O)OCCCC(C)(C)C)c1.
What is the InChIKey of 4,4-dimethylpentyl 3-amino-5-methylbenzoate?
The InChIKey is OUVGKPSXUHFVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2/c1-11-8-12(10-13(16)9-11)14(17)18-7-5-6-15(2,3)4/h8-10H,5-7,16H2,1-4H3.
What are the key properties of 4,4-dimethylpentyl 3-amino-5-methylbenzoate?
4,4-dimethylpentyl 3-amino-5-methylbenzoate has a molecular weight of 249.35 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentyl 3-amino-5-methylbenzoate is sourced from PubChem (CID 114210100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).