ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate

C19H31NO2 — CID 142495341

IUPACethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate
SMILESCC.CCOC(=O)C1CCC(c2ccc(CNC)cc2)CC1
InChIInChI=1S/C17H25NO2.C2H6/c1-3-20-17(19)16-10-8-15(9-11-16)14-6-4-13(5-7-14)12-18-2;1-2/h4-7,15-16,18H,3,8-12H2,1-2H3;1-2H3
InChIKeyPIBWHFBRCXCQJQ-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.27
Rot. Bonds5

About ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate

ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate (PubChem CID 142495341) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate
PubChem CID142495341
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nameethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate
SMILESCC.CCOC(=O)C1CCC(c2ccc(CNC)cc2)CC1
InChIInChI=1S/C17H25NO2.C2H6/c1-3-20-17(19)16-10-8-15(9-11-16)14-6-4-13(5-7-14)12-18-2;1-2/h4-7,15-16,18H,3,8-12H2,1-2H3;1-2H3
InChIKeyPIBWHFBRCXCQJQ-UHFFFAOYSA-N
XLogP4.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-phenylcyclohexane-1-carboxylate
CID 15047124
ethyl 4-[(4-cyclopropylphenyl)methylamino]butanoate
CID 79984845
2,2-difluoroethyl 4-(4-propylphenyl)cyclohexane-1-carboxylate
CID 18659034
ethyl 4-(methylaminomethyl)cyclohexane-1-carboxylate
CID 20757661
ethyl 3-[4-(2-hydroxyethyl)phenyl]cyclobutane-1-carboxylate
CID 142526891
ethyl 3-[4-(methylaminomethyl)phenyl]propanoate
CID 164606778
ethyl 4-[3-fluoro-4-[(2-hydrazinyl-2-oxoacetyl)amino]phenyl]cyclohexane-1-carboxylate
CID 59411679
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 4-[[2-(4-aminophenyl)acetyl]amino]cyclohexane-1-carboxylate
CID 119738178
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
tert-butyl 4-[4-[[(4-ethoxycarbonylcyclohexanecarbonyl)amino]carbamoyl]phenyl]piperidine-1-carboxylate
CID 67844071
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate?
The IUPAC name of ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate (CID 142495341) is ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate.
What is the SMILES notation for ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate?
The canonical SMILES for ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate is CC.CCOC(=O)C1CCC(c2ccc(CNC)cc2)CC1.
What is the InChIKey of ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate?
The InChIKey is PIBWHFBRCXCQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2.C2H6/c1-3-20-17(19)16-10-8-15(9-11-16)14-6-4-13(5-7-14)12-18-2;1-2/h4-7,15-16,18H,3,8-12H2,1-2H3;1-2H3.
What are the key properties of ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate?
ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate has a molecular weight of 305.46 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl 4-[4-(methylaminomethyl)phenyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 142495341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).