methyl 2-(benzylamino)cyclohexene-1-carboxylate

C15H19NO2 — CID 10890178

IUPACmethyl 2-(benzylamino)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(NCc2ccccc2)CCCC1
InChIInChI=1S/C15H19NO2/c1-18-15(17)13-9-5-6-10-14(13)16-11-12-7-3-2-4-8-12/h2-4,7-8,16H,5-6,9-11H2,1H3
InChIKeyKROGMEJHTGFGHS-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.78
Rot. Bonds4

About methyl 2-(benzylamino)cyclohexene-1-carboxylate

methyl 2-(benzylamino)cyclohexene-1-carboxylate (PubChem CID 10890178) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is methyl 2-(benzylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(benzylamino)cyclohexene-1-carboxylate
PubChem CID10890178
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namemethyl 2-(benzylamino)cyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(NCc2ccccc2)CCCC1
InChIInChI=1S/C15H19NO2/c1-18-15(17)13-9-5-6-10-14(13)16-11-12-7-3-2-4-8-12/h2-4,7-8,16H,5-6,9-11H2,1H3
InChIKeyKROGMEJHTGFGHS-UHFFFAOYSA-N
XLogP2.78
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[(4-methoxyphenyl)methylamino]cyclohexene-1-carboxylate
CID 71499745
methyl 2-anilinocyclooctene-1-carboxylate
CID 50935801
1-[2-(benzylamino)cyclopenten-1-yl]pentan-1-one
CID 11334383
methane;bis(methyl 2-[[(1R)-1-phenylethyl]amino]cycloheptene-1-carboxylate);molecular hydrogen;sulfane
CID 158509744
ethane;methyl 4-[(benzylamino)methyl]benzoate
CID 144842755
2-(benzylcarbamoyl)cyclohexene-1-carboxylic acid
CID 4990695
1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59142733
methyl 4-[4-(anilinomethyl)phenyl]benzoate
CID 134537510
dimethyl 2-[[2-(benzylamino)-5-oxocyclopenten-1-yl]methyl]propanedioate
CID 135026691
methyl 2-(benzylamino)-6-chloropyridine-4-carboxylate
CID 87562356
methyl 6-(benzylamino)-2-chloropyrimidine-4-carboxylate
CID 87563470
methyl 3-(benzylamino)-4-hydroxybenzoate
CID 83317646

Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzylamino)cyclohexene-1-carboxylate?
The IUPAC name of methyl 2-(benzylamino)cyclohexene-1-carboxylate (CID 10890178) is methyl 2-(benzylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for methyl 2-(benzylamino)cyclohexene-1-carboxylate?
The canonical SMILES for methyl 2-(benzylamino)cyclohexene-1-carboxylate is COC(=O)C1=C(NCc2ccccc2)CCCC1.
What is the InChIKey of methyl 2-(benzylamino)cyclohexene-1-carboxylate?
The InChIKey is KROGMEJHTGFGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-18-15(17)13-9-5-6-10-14(13)16-11-12-7-3-2-4-8-12/h2-4,7-8,16H,5-6,9-11H2,1H3.
What are the key properties of methyl 2-(benzylamino)cyclohexene-1-carboxylate?
methyl 2-(benzylamino)cyclohexene-1-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 10890178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).