tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate

C16H32N2O2 — CID 61212863

IUPACtert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate
SMILESCC1CCCC(CNCC(=O)OC(C)(C)C)(N(C)C)C1
InChIInChI=1S/C16H32N2O2/c1-13-8-7-9-16(10-13,18(5)6)12-17-11-14(19)20-15(2,3)4/h13,17H,7-12H2,1-6H3
InChIKeyKAYYASSEEZPWSD-UHFFFAOYSA-N
MW284.44 g/mol
LogP2.43
Rot. Bonds5

About tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate

tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate (PubChem CID 61212863) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate
PubChem CID61212863
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Nametert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate
SMILESCC1CCCC(CNCC(=O)OC(C)(C)C)(N(C)C)C1
InChIInChI=1S/C16H32N2O2/c1-13-8-7-9-16(10-13,18(5)6)12-17-11-14(19)20-15(2,3)4/h13,17H,7-12H2,1-6H3
InChIKeyKAYYASSEEZPWSD-UHFFFAOYSA-N
XLogP2.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate?
The IUPAC name of tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate (CID 61212863) is tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate?
The canonical SMILES for tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate is CC1CCCC(CNCC(=O)OC(C)(C)C)(N(C)C)C1.
What is the InChIKey of tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate?
The InChIKey is KAYYASSEEZPWSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-13-8-7-9-16(10-13,18(5)6)12-17-11-14(19)20-15(2,3)4/h13,17H,7-12H2,1-6H3.
What are the key properties of tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate?
tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate has a molecular weight of 284.44 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate is sourced from PubChem (CID 61212863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).