tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate

C17H35N3O3 — CID 104855230

IUPACtert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate
SMILESCC(CC1COCCN1C(=O)OC(C)(C)C)NCCCN(C)C
InChIInChI=1S/C17H35N3O3/c1-14(18-8-7-9-19(5)6)12-15-13-22-11-10-20(15)16(21)23-17(2,3)4/h14-15,18H,7-13H2,1-6H3
InChIKeyAIBYBNMSRSWZDO-UHFFFAOYSA-N
MW329.49 g/mol
LogP1.94
Rot. Bonds7

About tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate

tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate (PubChem CID 104855230) has the molecular formula C17H35N3O3 and a molecular weight of 329.49 g/mol. Its IUPAC name is tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate
PubChem CID104855230
Molecular FormulaC17H35N3O3
Molecular Weight329.49 g/mol
Exact Mass329.27
IUPAC Nametert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate
SMILESCC(CC1COCCN1C(=O)OC(C)(C)C)NCCCN(C)C
InChIInChI=1S/C17H35N3O3/c1-14(18-8-7-9-19(5)6)12-15-13-22-11-10-20(15)16(21)23-17(2,3)4/h14-15,18H,7-13H2,1-6H3
InChIKeyAIBYBNMSRSWZDO-UHFFFAOYSA-N
XLogP1.94
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[2-(4-methylsulfanylbutylamino)propyl]morpholine-4-carboxylate
CID 104866010
tert-butyl 3-[2-(3-ethenoxypropylamino)propyl]morpholine-4-carboxylate
CID 104855238
tert-butyl 3-[2-(2-carbamoyloxyethylamino)propyl]morpholine-4-carboxylate
CID 104855381
tert-butyl 3-[2-[(2-hydroxy-2-methylpropyl)amino]propyl]morpholine-4-carboxylate
CID 104855310
tert-butyl 3-[2-[(4-hydroxy-2,2-dimethylbutyl)amino]propyl]morpholine-4-carboxylate
CID 113479100
tert-butyl 3-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]propyl]morpholine-4-carboxylate
CID 104855368
tert-butyl 3-[2-[(3-hydroxy-2-methylpropyl)amino]propyl]morpholine-4-carboxylate
CID 104855309
tert-butyl 3-[2-[(1-methylcyclopropyl)methylamino]propyl]morpholine-4-carboxylate
CID 104871875
tert-butyl 3-[2-[(3-methyloxetan-3-yl)methylamino]propyl]morpholine-4-carboxylate
CID 104855325
2-[1-[4-[(2-methylpropan-2-yl)oxycarbonyl]morpholin-3-yl]propan-2-ylamino]propanoic acid
CID 104855281
tert-butyl 3-[2-[2-(5-chlorothiophen-2-yl)ethylamino]propyl]morpholine-4-carboxylate
CID 113477378
tert-butyl 3-[2-(1-hydroxypentan-3-ylamino)propyl]morpholine-4-carboxylate
CID 104864436

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate (CID 104855230) is tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate is CC(CC1COCCN1C(=O)OC(C)(C)C)NCCCN(C)C.
What is the InChIKey of tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate?
The InChIKey is AIBYBNMSRSWZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O3/c1-14(18-8-7-9-19(5)6)12-15-13-22-11-10-20(15)16(21)23-17(2,3)4/h14-15,18H,7-13H2,1-6H3.
What are the key properties of tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate?
tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate has a molecular weight of 329.49 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[3-(dimethylamino)propylamino]propyl]morpholine-4-carboxylate is sourced from PubChem (CID 104855230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).