methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate

C14H28N2O2 — CID 65085158

IUPACmethyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate
SMILESCOC(=O)C1(NCCN(C)C)CCCC(C)CC1
InChIInChI=1S/C14H28N2O2/c1-12-6-5-8-14(9-7-12,13(17)18-4)15-10-11-16(2)3/h12,15H,5-11H2,1-4H3
InChIKeyMYSNQDLLNCGKDL-UHFFFAOYSA-N
MW256.39 g/mol
LogP1.65
Rot. Bonds5

About methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate

methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate (PubChem CID 65085158) has the molecular formula C14H28N2O2 and a molecular weight of 256.39 g/mol. Its IUPAC name is methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate
PubChem CID65085158
Molecular FormulaC14H28N2O2
Molecular Weight256.39 g/mol
Exact Mass256.22
IUPAC Namemethyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate
SMILESCOC(=O)C1(NCCN(C)C)CCCC(C)CC1
InChIInChI=1S/C14H28N2O2/c1-12-6-5-8-14(9-7-12,13(17)18-4)15-10-11-16(2)3/h12,15H,5-11H2,1-4H3
InChIKeyMYSNQDLLNCGKDL-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-[2-(dimethylamino)ethylamino]-3-methylcyclohexane-1-carboxylate
CID 54895132
1-[2-(dimethylamino)ethylamino]-4-methylcyclohexane-1-carboxylic acid
CID 61001659
methyl 4-methyl-1-(prop-2-ynylamino)cycloheptane-1-carboxylate
CID 65084798
methyl 1-[2-(dimethylamino)ethylamino]-4-(2-methylbutan-2-yl)cyclohexane-1-carboxylate
CID 61002750
methyl 4-methyl-1-(oxolan-2-ylmethylamino)cycloheptane-1-carboxylate
CID 65085366
methyl 1-[2-(diethylamino)ethylamino]cyclobutane-1-carboxylate
CID 62389297
methyl 3-[2-(dimethylamino)ethylamino]-1-methylpyrrolidine-3-carboxylate
CID 62976966
1-[2-(dimethylamino)ethylamino]cyclobutane-1-carboxamide
CID 60996759
methyl 1-(2-hydroxyethylamino)cyclobutane-1-carboxylate
CID 136574717
ethyl 1-[2-(dimethylamino)ethylamino]-3-(trifluoromethyl)cyclohexane-1-carboxylate
CID 64759457
ethyl 4-methyl-1-(propylamino)cyclohexane-1-carboxylate
CID 60796516
ethyl 4-[2-(dimethylamino)ethylamino]oxepane-4-carboxylate
CID 65079017

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate?
The IUPAC name of methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate (CID 65085158) is methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate.
What is the SMILES notation for methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate?
The canonical SMILES for methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate is COC(=O)C1(NCCN(C)C)CCCC(C)CC1.
What is the InChIKey of methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate?
The InChIKey is MYSNQDLLNCGKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O2/c1-12-6-5-8-14(9-7-12,13(17)18-4)15-10-11-16(2)3/h12,15H,5-11H2,1-4H3.
What are the key properties of methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate?
methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate has a molecular weight of 256.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(dimethylamino)ethylamino]-4-methylcycloheptane-1-carboxylate is sourced from PubChem (CID 65085158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).