tert-butyl 3-(butylamino)-2-methylbenzoate

C16H25NO2 — CID 151374711

IUPACtert-butyl 3-(butylamino)-2-methylbenzoate
SMILESCCCCNc1cccc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H25NO2/c1-6-7-11-17-14-10-8-9-13(12(14)2)15(18)19-16(3,4)5/h8-10,17H,6-7,11H2,1-5H3
InChIKeyOREHUCZGXOQOLU-UHFFFAOYSA-N
MW263.38 g/mol
LogP4.16
Rot. Bonds5

About tert-butyl 3-(butylamino)-2-methylbenzoate

tert-butyl 3-(butylamino)-2-methylbenzoate (PubChem CID 151374711) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is tert-butyl 3-(butylamino)-2-methylbenzoate.

Molecular Properties

Compound Nametert-butyl 3-(butylamino)-2-methylbenzoate
PubChem CID151374711
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nametert-butyl 3-(butylamino)-2-methylbenzoate
SMILESCCCCNc1cccc(C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H25NO2/c1-6-7-11-17-14-10-8-9-13(12(14)2)15(18)19-16(3,4)5/h8-10,17H,6-7,11H2,1-5H3
InChIKeyOREHUCZGXOQOLU-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-(pentylamino)benzoic acid
CID 43737202
3-(heptylamino)-2-methylbenzamide
CID 43694125
tert-butyl 2-methyl-3-propanoylbenzoate
CID 67707959
methyl 3-(3,3-dimethylbutylamino)-2-methylbenzoate
CID 55198954
1-O-butyl 2-O-tert-butyl benzene-1,2-dicarboxylate
CID 154264600
tert-butyl 2-butoxybenzoate;methylcarbamic acid
CID 143334798
1-N,4-N-dibutyl-2,3-dimethylbenzene-1,4-diamine
CID 19915579
methyl 3-(2-ethylbutylamino)-2-methylbenzoate
CID 43714418
[2-(methylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 7150142
tert-butyl N-[[2-(pentylamino)phenyl]methyl]carbamate
CID 107247163
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(butylamino)benzoate
CID 2613842
3-(3,3-dimethylbutylamino)-2-methylbenzamide
CID 62952099

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(butylamino)-2-methylbenzoate?
The IUPAC name of tert-butyl 3-(butylamino)-2-methylbenzoate (CID 151374711) is tert-butyl 3-(butylamino)-2-methylbenzoate.
What is the SMILES notation for tert-butyl 3-(butylamino)-2-methylbenzoate?
The canonical SMILES for tert-butyl 3-(butylamino)-2-methylbenzoate is CCCCNc1cccc(C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 3-(butylamino)-2-methylbenzoate?
The InChIKey is OREHUCZGXOQOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-6-7-11-17-14-10-8-9-13(12(14)2)15(18)19-16(3,4)5/h8-10,17H,6-7,11H2,1-5H3.
What are the key properties of tert-butyl 3-(butylamino)-2-methylbenzoate?
tert-butyl 3-(butylamino)-2-methylbenzoate has a molecular weight of 263.38 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(butylamino)-2-methylbenzoate is sourced from PubChem (CID 151374711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).