methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate

C17H24BrNO2 — CID 107449387

IUPACmethyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccc(Br)cc2)CCCC(C(C)C)C1
InChIInChI=1S/C17H24BrNO2/c1-12(2)13-5-4-10-17(11-13,16(20)21-3)19-15-8-6-14(18)7-9-15/h6-9,12-13,19H,4-5,10-11H2,1-3H3
InChIKeyOETMRVPLLXUOQW-UHFFFAOYSA-N
MW354.29 g/mol
LogP4.62
Rot. Bonds4

About methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate

methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate (PubChem CID 107449387) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
PubChem CID107449387
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Namemethyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(Nc2ccc(Br)cc2)CCCC(C(C)C)C1
InChIInChI=1S/C17H24BrNO2/c1-12(2)13-5-4-10-17(11-13,16(20)21-3)19-15-8-6-14(18)7-9-15/h6-9,12-13,19H,4-5,10-11H2,1-3H3
InChIKeyOETMRVPLLXUOQW-UHFFFAOYSA-N
XLogP4.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate (CID 107449387) is methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate is COC(=O)C1(Nc2ccc(Br)cc2)CCCC(C(C)C)C1.
What is the InChIKey of methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate?
The InChIKey is OETMRVPLLXUOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-12(2)13-5-4-10-17(11-13,16(20)21-3)19-15-8-6-14(18)7-9-15/h6-9,12-13,19H,4-5,10-11H2,1-3H3.
What are the key properties of methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate?
methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate has a molecular weight of 354.29 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-bromoanilino)-3-propan-2-ylcyclohexane-1-carboxylate is sourced from PubChem (CID 107449387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).