1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane

C21H61N3O — CID 161294904

IUPAC1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane
SMILESC.C.C.C.C.C.C.C.CN(CNC(C)(C)C)CC(=O)CNC(C)(C)C
InChIInChI=1S/C13H29N3O.8CH4/c1-12(2,3)14-8-11(17)9-16(7)10-15-13(4,5)6;;;;;;;;/h14-15H,8-10H2,1-7H3;8*1H4
InChIKeyVGVPAZPEFUUPKB-UHFFFAOYSA-N
MW371.74 g/mol
LogP6.31
Rot. Bonds6

About 1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane

1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane (PubChem CID 161294904) has the molecular formula C21H61N3O and a molecular weight of 371.74 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane
PubChem CID161294904
Molecular FormulaC21H61N3O
Molecular Weight371.74 g/mol
Exact Mass371.48
IUPAC Name1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane
SMILESC.C.C.C.C.C.C.C.CN(CNC(C)(C)C)CC(=O)CNC(C)(C)C
InChIInChI=1S/C13H29N3O.8CH4/c1-12(2,3)14-8-11(17)9-16(7)10-15-13(4,5)6;;;;;;;;/h14-15H,8-10H2,1-7H3;8*1H4
InChIKeyVGVPAZPEFUUPKB-UHFFFAOYSA-N
XLogP6.31
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.74
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane
CID 159227934
1,3-bis(tert-butylamino)propan-2-one;hydrochloride
CID 88754733
1-(tert-butylamino)undecan-2-one
CID 116588771
1-(tert-butylamino)-4-methylidenehexan-2-one
CID 116589016
1-(tert-butylamino)nonan-2-one
CID 116588806
2-(tert-butylamino)-N-cyclopentyl-N-methylacetamide
CID 78987089
2-(tert-butylamino)-N-(2-hydroxy-2-methylpropyl)-N-methylacetamide
CID 79380358
2-(tert-butylamino)-N-(2,2-dihydroxyethyl)-N-methylacetamide
CID 170154459
2-[[2-(tert-butylamino)acetyl]-methylamino]-2-methylpropanoic acid
CID 79257129
2-(tert-butylamino)-N,N-diethylacetamide
CID 28586539
3-[[2-(tert-butylamino)acetyl]-methylamino]propanoic acid
CID 79256387
2-[2-(tert-butylamino)ethyl-methylamino]acetamide
CID 107446449

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane?
The IUPAC name of 1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane (CID 161294904) is 1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane.
What is the SMILES notation for 1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane?
The canonical SMILES for 1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane is C.C.C.C.C.C.C.C.CN(CNC(C)(C)C)CC(=O)CNC(C)(C)C.
What is the InChIKey of 1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane?
The InChIKey is VGVPAZPEFUUPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O.8CH4/c1-12(2,3)14-8-11(17)9-16(7)10-15-13(4,5)6;;;;;;;;/h14-15H,8-10H2,1-7H3;8*1H4.
What are the key properties of 1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane?
1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane has a molecular weight of 371.74 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane is sourced from PubChem (CID 161294904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).