3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate

C14H20ClNO3 — CID 60733590

IUPAC3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCC(C)(C)C
InChIInChI=1S/C14H20ClNO3/c1-14(2,3)5-6-19-13(17)9-7-10(15)11(16)8-12(9)18-4/h7-8H,5-6,16H2,1-4H3
InChIKeyPYHRCQRYVUYMBK-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.52
Rot. Bonds4

About 3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate

3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 60733590) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is 3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID60733590
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Name3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCC(C)(C)C
InChIInChI=1S/C14H20ClNO3/c1-14(2,3)5-6-19-13(17)9-7-10(15)11(16)8-12(9)18-4/h7-8H,5-6,16H2,1-4H3
InChIKeyPYHRCQRYVUYMBK-UHFFFAOYSA-N
XLogP3.52
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.52
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-(dimethylamino)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10802184
4-amino-5-chloro-N-(5,5-dimethylhexan-2-yl)-2-methoxybenzamide;hydrochloride
CID 119796577
2-(1,3,5-trimethylpiperidin-1-ium-1-yl)ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 22361889
sodium 4-amino-5-chloro-2-methoxybenzoate
CID 24820370
[2-(4-chlorophenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2584162
3,3-dimethylbutyl 2-amino-4-methoxybenzoate
CID 113223150
1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
CID 11696133
(2-oxo-2-pyrrolidin-1-ylethyl) 4-amino-5-chloro-2-methoxybenzoate
CID 2371999
4-amino-5-chloro-N-(2-hydroxy-2-methylpropyl)-2-methoxy-N-methylbenzamide
CID 90103674
4-amino-5-chloro-2-methoxy-N-(2-methoxy-2-methylpropyl)benzamide
CID 119790756
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7875123
[2-(azepan-1-yl)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 4828916

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate (CID 60733590) is 3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCC(C)(C)C.
What is the InChIKey of 3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is PYHRCQRYVUYMBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-14(2,3)5-6-19-13(17)9-7-10(15)11(16)8-12(9)18-4/h7-8H,5-6,16H2,1-4H3.
What are the key properties of 3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate?
3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 285.77 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 60733590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).