methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate

C19H27BrN2O2 — CID 171079543

IUPACmethyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate
SMILESCOC(=O)C(C)(CCCCC(C)(C)C(N)C#N)c1cccc(Br)c1
InChIInChI=1S/C19H27BrN2O2/c1-18(2,16(22)13-21)10-5-6-11-19(3,17(23)24-4)14-8-7-9-15(20)12-14/h7-9,12,16H,5-6,10-11,22H2,1-4H3
InChIKeyNIEYTVRBRORRIF-UHFFFAOYSA-N
MW395.34 g/mol
LogP4.32
Rot. Bonds8

About methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate

methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate (PubChem CID 171079543) has the molecular formula C19H27BrN2O2 and a molecular weight of 395.34 g/mol. Its IUPAC name is methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate.

Molecular Properties

Compound Namemethyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate
PubChem CID171079543
Molecular FormulaC19H27BrN2O2
Molecular Weight395.34 g/mol
Exact Mass394.13
IUPAC Namemethyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate
SMILESCOC(=O)C(C)(CCCCC(C)(C)C(N)C#N)c1cccc(Br)c1
InChIInChI=1S/C19H27BrN2O2/c1-18(2,16(22)13-21)10-5-6-11-19(3,17(23)24-4)14-8-7-9-15(20)12-14/h7-9,12,16H,5-6,10-11,22H2,1-4H3
InChIKeyNIEYTVRBRORRIF-UHFFFAOYSA-N
XLogP4.32
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.34
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-2-(3-bromophenyl)-2-methylbutanoate
CID 158531044
methyl 4-bromo-2-(3-bromophenyl)-2-methylbutanoate
CID 171077124
methyl 2-(3-bromophenyl)-4-(2-cyano-2-methylpropoxy)-2-methylbutanoate
CID 171078312
ethane;methyl 2-methyl-2-(3-methylphenyl)oct-7-ynoate
CID 171079377
methyl 9-bromo-8-hydroxy-2-methyl-2-(3-methylphenyl)nonanoate
CID 171077988
2-(3-bromophenyl)-2-methyloct-7-ynoic acid
CID 171079303
methyl 2-(3-bromophenyl)-5,5-difluoro-2-methyl-7-phenylmethoxyheptanoate
CID 171076715
methyl 4-bromo-2-methyl-2-(3-methylphenyl)butanoate
CID 171077022
dimethyl 2,14-dimethyl-8-oxo-2,14-diphenylpentadecanedioate
CID 20631202
ethane;methyl 2,7,7-trimethyl-2-(3-methylphenyl)-8-oxooctanoate
CID 171079802
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
methyl 7-hydroxy-2,6,6-trimethyl-2-(3-methylphenyl)heptanoate
CID 171078360

Frequently Asked Questions

What is the IUPAC name of methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate?
The IUPAC name of methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate (CID 171079543) is methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate.
What is the SMILES notation for methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate?
The canonical SMILES for methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate is COC(=O)C(C)(CCCCC(C)(C)C(N)C#N)c1cccc(Br)c1.
What is the InChIKey of methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate?
The InChIKey is NIEYTVRBRORRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O2/c1-18(2,16(22)13-21)10-5-6-11-19(3,17(23)24-4)14-8-7-9-15(20)12-14/h7-9,12,16H,5-6,10-11,22H2,1-4H3.
What are the key properties of methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate?
methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate has a molecular weight of 395.34 g/mol, XLogP of 4.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-amino-2-(3-bromophenyl)-8-cyano-2,7,7-trimethyloctanoate is sourced from PubChem (CID 171079543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).