methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate

C16H22BrNO2 — CID 60997710

IUPACmethyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate
SMILESCOC(=O)C(C)(NC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-16(15(19)20-2,12-7-6-8-13(17)11-12)18-14-9-4-3-5-10-14/h6-8,11,14,18H,3-5,9-10H2,1-2H3
InChIKeyKTAJSFKWARLRBD-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.76
Rot. Bonds4

About methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate

methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate (PubChem CID 60997710) has the molecular formula C16H22BrNO2 and a molecular weight of 340.26 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate
PubChem CID60997710
Molecular FormulaC16H22BrNO2
Molecular Weight340.26 g/mol
Exact Mass339.08
IUPAC Namemethyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate
SMILESCOC(=O)C(C)(NC1CCCCC1)c1cccc(Br)c1
InChIInChI=1S/C16H22BrNO2/c1-16(15(19)20-2,12-7-6-8-13(17)11-12)18-14-9-4-3-5-10-14/h6-8,11,14,18H,3-5,9-10H2,1-2H3
InChIKeyKTAJSFKWARLRBD-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(cyclohexylamino)-2-(3-methoxyphenyl)propanoate
CID 60998071
2-(3-bromophenyl)-2-(cyclopentylamino)propanamide
CID 54893904
methyl 2-(cyclopentylamino)-2-(3-hydroxyphenyl)propanoate
CID 54893864
methyl 2-(4-bromophenyl)-2-(cyclohexylamino)propanoate
CID 60998554
methyl 2-(cyclopentylamino)-2-(3-methoxyphenyl)propanoate
CID 60998640
methyl 2-(cyclohexylamino)-2-(4-methoxyphenyl)propanoate
CID 60998069
methyl 2-(cyclopentylamino)-2-(3-fluoro-4-methoxyphenyl)propanoate
CID 60998641
methyl 2-(3-bromophenyl)-2-(ethylamino)propanoate
CID 60788201
methyl 2-(cyclopentylamino)-2-(2-fluorophenyl)propanoate
CID 54894107
methyl 2-(cyclopentylamino)-2-(4-propan-2-ylphenyl)propanoate
CID 60998770
methyl 2-(cyclohexylamino)-2-(2-methoxyphenyl)propanoate
CID 60997593
methyl 2-(3-bromophenyl)-2-(2-methylanilino)propanoate
CID 60992627

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate?
The IUPAC name of methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate (CID 60997710) is methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate?
The canonical SMILES for methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate is COC(=O)C(C)(NC1CCCCC1)c1cccc(Br)c1.
What is the InChIKey of methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate?
The InChIKey is KTAJSFKWARLRBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO2/c1-16(15(19)20-2,12-7-6-8-13(17)11-12)18-14-9-4-3-5-10-14/h6-8,11,14,18H,3-5,9-10H2,1-2H3.
What are the key properties of methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate?
methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate has a molecular weight of 340.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-2-(cyclohexylamino)propanoate is sourced from PubChem (CID 60997710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).