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

C17H45N3O — CID 159227934

IUPAC1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane
SMILESC.C.C.C.CN(CNC(C)(C)C)CC(=O)CNC(C)(C)C
InChIInChI=1S/C13H29N3O.4CH4/c1-12(2,3)14-8-11(17)9-16(7)10-15-13(4,5)6;;;;/h14-15H,8-10H2,1-7H3;4*1H4
InChIKeyKSNIGVLENJRTFZ-UHFFFAOYSA-N
MW307.57 g/mol
LogP3.77
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 159227934) has the molecular formula C17H45N3O and a molecular weight of 307.57 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 CID159227934
Molecular FormulaC17H45N3O
Molecular Weight307.57 g/mol
Exact Mass307.36
IUPAC Name1-(tert-butylamino)-3-[(tert-butylamino)methyl-methylamino]propan-2-one;methane
SMILESC.C.C.C.CN(CNC(C)(C)C)CC(=O)CNC(C)(C)C
InChIInChI=1S/C13H29N3O.4CH4/c1-12(2,3)14-8-11(17)9-16(7)10-15-13(4,5)6;;;;/h14-15H,8-10H2,1-7H3;4*1H4
InChIKeyKSNIGVLENJRTFZ-UHFFFAOYSA-N
XLogP3.77
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.57
LogP ≤ 53.77
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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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 159227934) 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.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 KSNIGVLENJRTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O.4CH4/c1-12(2,3)14-8-11(17)9-16(7)10-15-13(4,5)6;;;;/h14-15H,8-10H2,1-7H3;4*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 307.57 g/mol, XLogP of 3.77, 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 159227934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).