ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate

C16H22BrNO2 — CID 64580836

IUPACethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate
SMILESCCOC(=O)CCCNC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrNO2/c1-2-20-16(19)7-4-8-18-15-10-13(11-15)12-5-3-6-14(17)9-12/h3,5-6,9,13,15,18H,2,4,7-8,10-11H2,1H3
InChIKeyZSDZUOTXPMRPTC-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.63
Rot. Bonds7

About ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate

ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate (PubChem CID 64580836) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate
PubChem CID64580836
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Nameethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate
SMILESCCOC(=O)CCCNC1CC(c2cccc(Br)c2)C1
InChIInChI=1S/C16H22BrNO2/c1-2-20-16(19)7-4-8-18-15-10-13(11-15)12-5-3-6-14(17)9-12/h3,5-6,9,13,15,18H,2,4,7-8,10-11H2,1H3
InChIKeyZSDZUOTXPMRPTC-UHFFFAOYSA-N
XLogP3.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.63
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

3-[[3-(3-bromophenyl)cyclobutyl]amino]propanoic acid
CID 43635224
N-[2-[[3-(3-bromophenyl)cyclobutyl]amino]ethyl]acetamide
CID 43634641
4-[[3-(3-bromophenyl)cyclobutyl]amino]butan-1-ol
CID 106840971
3-[[3-(3-bromophenyl)cyclobutyl]amino]-N-butan-2-ylpropanamide
CID 61021329
3-(3-bromophenyl)-N-(3-propan-2-yloxypropyl)cyclobutan-1-amine
CID 43634794
3-[[3-(3-bromophenyl)cyclobutyl]amino]-2,2-dimethylpropanamide
CID 106704288
ethyl 4-[[3-(2-methoxyphenyl)cyclobutyl]amino]butanoate
CID 64577929
2-[[3-(3-bromophenyl)cyclobutyl]amino]-N-ethyl-N-methylacetamide
CID 106704308
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
ethyl 2-[[3-(3-chlorophenyl)cyclobutyl]amino]acetate
CID 54921027
2-[[3-(3-bromophenyl)cyclobutyl]amino]-N-tert-butylacetamide
CID 115355958
4-[[3-(3-chlorophenyl)cyclobutyl]amino]butanoic acid
CID 60782735

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate?
The IUPAC name of ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate (CID 64580836) is ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate is CCOC(=O)CCCNC1CC(c2cccc(Br)c2)C1.
What is the InChIKey of ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate?
The InChIKey is ZSDZUOTXPMRPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-2-20-16(19)7-4-8-18-15-10-13(11-15)12-5-3-6-14(17)9-12/h3,5-6,9,13,15,18H,2,4,7-8,10-11H2,1H3.
What are the key properties of ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate?
ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate has a molecular weight of 340.26 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-(3-bromophenyl)cyclobutyl]amino]butanoate is sourced from PubChem (CID 64580836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).