methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate

C16H24N2O2 — CID 105415759

IUPACmethyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2(N(C)C)CCC2)cc1
InChIInChI=1S/C16H24N2O2/c1-18(2)16(9-4-10-16)12-17-11-13-5-7-14(8-6-13)15(19)20-3/h5-8,17H,4,9-12H2,1-3H3
InChIKeyJEPYANUTBPNEIJ-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.05
Rot. Bonds6

About methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate

methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate (PubChem CID 105415759) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate
PubChem CID105415759
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Namemethyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNCC2(N(C)C)CCC2)cc1
InChIInChI=1S/C16H24N2O2/c1-18(2)16(9-4-10-16)12-17-11-13-5-7-14(8-6-13)15(19)20-3/h5-8,17H,4,9-12H2,1-3H3
InChIKeyJEPYANUTBPNEIJ-UHFFFAOYSA-N
XLogP2.05
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(1-methylcyclopropyl)methylamino]methyl]benzoate
CID 103923526
methyl 4-[[(1-ethylcyclopropyl)methylamino]methyl]benzoate
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methyl 4-[[(1-methylcyclobutyl)amino]methyl]benzoate
CID 115924433
4-[[[1-(dimethylamino)cyclopentyl]methylamino]methyl]-N,N-dimethylaniline
CID 78912341
methyl 4-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]benzoate
CID 43214630
1-[[[4-(difluoromethyl)phenyl]methylamino]methyl]-N,N-dimethylcyclobutan-1-amine
CID 105415633
methyl 4-[(2,2-dimethylhydrazinyl)methyl]benzoate
CID 83006457
methyl 3-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]furan-2-carboxylate
CID 105415506
methyl 4-[(prop-2-ynylamino)methyl]benzoate;hydrochloride
CID 170912293
methyl 4-[[(4-bromophenyl)methylamino]methyl]benzoate
CID 60685580
ethane;methyl 4-[(benzylamino)methyl]benzoate
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methyl 4-[[(1-aminocyclopropanecarbonyl)amino]methyl]benzoate
CID 65466652

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate (CID 105415759) is methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate is COC(=O)c1ccc(CNCC2(N(C)C)CCC2)cc1.
What is the InChIKey of methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate?
The InChIKey is JEPYANUTBPNEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-18(2)16(9-4-10-16)12-17-11-13-5-7-14(8-6-13)15(19)20-3/h5-8,17H,4,9-12H2,1-3H3.
What are the key properties of methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate?
methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate has a molecular weight of 276.38 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[1-(dimethylamino)cyclobutyl]methylamino]methyl]benzoate is sourced from PubChem (CID 105415759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).