3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate

C16H23NO2 — CID 112558530

IUPAC3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)CCOC(=O)C1(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H23NO2/c1-15(2,3)10-11-19-14(18)16(8-9-16)12-4-6-13(17)7-5-12/h4-7H,8-11,17H2,1-3H3
InChIKeyFKYJMTBWXTZCBU-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.28
Rot. Bonds4

About 3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate

3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate (PubChem CID 112558530) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Name3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
PubChem CID112558530
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)CCOC(=O)C1(c2ccc(N)cc2)CC1
InChIInChI=1S/C16H23NO2/c1-15(2,3)10-11-19-14(18)16(8-9-16)12-4-6-13(17)7-5-12/h4-7H,8-11,17H2,1-3H3
InChIKeyFKYJMTBWXTZCBU-UHFFFAOYSA-N
XLogP3.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methoxypropyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
CID 112558510
thiophen-2-ylmethyl 1-(4-aminophenyl)cyclopropane-1-carboxylate
CID 112558524
ethyl 1-(4-methylphenyl)cyclopropane-1-carboxylate
CID 105456293
butyl 1-(4-fluorophenyl)cyclopropane-1-carboxylate
CID 112725171
1-(4-aminophenyl)-N-methoxycyclopropane-1-carboxamide
CID 112558390
1-(4-aminophenyl)cyclopropane-1-carboxylic acid;hydrochloride
CID 155970614
1-[1-(4-aminophenyl)cyclopropyl]-2-ethylbutan-1-one
CID 116611814
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
1-(4-aminophenyl)-N-(3-hydroxy-2,3-dimethylbutan-2-yl)cyclopropane-1-carboxamide
CID 106188279
3-[[1-(4-aminophenyl)cyclopropanecarbonyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 115913793
2-[[1-(4-aminophenyl)cyclopropanecarbonyl]-methylamino]-2-methylpropanoic acid
CID 115913638
1-(4-aminophenyl)-N-(2-ethoxyethyl)-N-methylcyclopropane-1-carboxamide
CID 112558421

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate?
The IUPAC name of 3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate (CID 112558530) is 3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for 3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for 3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate is CC(C)(C)CCOC(=O)C1(c2ccc(N)cc2)CC1.
What is the InChIKey of 3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate?
The InChIKey is FKYJMTBWXTZCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-15(2,3)10-11-19-14(18)16(8-9-16)12-4-6-13(17)7-5-12/h4-7H,8-11,17H2,1-3H3.
What are the key properties of 3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate?
3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate has a molecular weight of 261.36 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylbutyl 1-(4-aminophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 112558530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).