tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate

C17H35N3O2 — CID 107446306

IUPACtert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)NCCNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H35N3O2/c1-16(2,3)19-10-9-18-13-14-7-11-20(12-8-14)15(21)22-17(4,5)6/h14,18-19H,7-13H2,1-6H3
InChIKeyCKQIJQGLTDUUHF-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.61
Rot. Bonds5

About tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate (PubChem CID 107446306) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
PubChem CID107446306
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Nametert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)NCCNCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H35N3O2/c1-16(2,3)19-10-9-18-13-14-7-11-20(12-8-14)15(21)22-17(4,5)6/h14,18-19H,7-13H2,1-6H3
InChIKeyCKQIJQGLTDUUHF-UHFFFAOYSA-N
XLogP2.61
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(propylaminomethyl)piperidine-1-carboxylate
CID 66960433
tert-butyl 4-(ethylaminomethyl)piperidine-1-carboxylate
CID 53249196
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806
tert-butyl 4-[2-(ethylamino)ethyl]piperidine-1-carboxylate
CID 71635409
tert-butyl 4-[[2-(2-methoxyethoxy)ethylamino]methyl]piperidine-1-carboxylate
CID 103730211
tert-butyl 4-[(prop-2-ynylamino)methyl]piperidine-1-carboxylate
CID 79699956
tert-butyl 4-[(3-cyanopropylamino)methyl]piperidine-1-carboxylate
CID 71813990
tert-butyl 3-[[(3-methoxy-3-methylbutyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242498
tert-butyl 4-[[(1-methylpyrrolidin-3-yl)methylamino]methyl]piperidine-1-carboxylate
CID 103730170
tert-butyl 4-[(2-methylbutan-2-ylamino)methyl]piperidine-1-carboxylate
CID 78918218
tert-butyl 4-(3-hydroxy-2-oxopropyl)piperidine-1-carboxylate
CID 90046892
tert-butyl 4-[(4-acetyloxybutylamino)methyl]piperidine-1-carboxylate
CID 90841489

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate (CID 107446306) is tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate is CC(C)(C)NCCNCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate?
The InChIKey is CKQIJQGLTDUUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-16(2,3)19-10-9-18-13-14-7-11-20(12-8-14)15(21)22-17(4,5)6/h14,18-19H,7-13H2,1-6H3.
What are the key properties of tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate has a molecular weight of 313.49 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-(tert-butylamino)ethylamino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 107446306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).