1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one

C13H29N3O — CID 155409559

IUPAC1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one
SMILESCC(C)NCN(CNC(C)C)CC(=O)C(C)C
InChIInChI=1S/C13H29N3O/c1-10(2)13(17)7-16(8-14-11(3)4)9-15-12(5)6/h10-12,14-15H,7-9H2,1-6H3
InChIKeyWTQYUDQRMINMQB-UHFFFAOYSA-N
MW243.39 g/mol
LogP1.42
Rot. Bonds9

About 1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one

1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one (PubChem CID 155409559) has the molecular formula C13H29N3O and a molecular weight of 243.39 g/mol. Its IUPAC name is 1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one.

Molecular Properties

Compound Name1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one
PubChem CID155409559
Molecular FormulaC13H29N3O
Molecular Weight243.39 g/mol
Exact Mass243.23
IUPAC Name1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one
SMILESCC(C)NCN(CNC(C)C)CC(=O)C(C)C
InChIInChI=1S/C13H29N3O/c1-10(2)13(17)7-16(8-14-11(3)4)9-15-12(5)6/h10-12,14-15H,7-9H2,1-6H3
InChIKeyWTQYUDQRMINMQB-UHFFFAOYSA-N
XLogP1.42
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.39
LogP ≤ 51.42
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-[bis(2-oxobutyl)amino]-3-methylbutan-2-one
CID 135280790
3-methyl-1-[methyl-(propan-2-ylamino)amino]butan-2-one
CID 59465364
4-methyl-3-oxo-N-propan-2-ylpentanamide
CID 59848448
N,2-dimethyl-N-(3-methyl-2-oxobutyl)propanamide
CID 58885009
3-methyl-1-[propan-2-yl(sulfanyl)amino]butan-2-one
CID 155097445
1-[2-[2-[2-[bis(3-methyl-2-oxobutyl)amino]ethoxy]ethoxy]ethyl-(2-oxopropyl)amino]-3-methylbutan-2-one
CID 146611862
3-methyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]butan-2-one
CID 163495040
1-[cyclopentyl(methyl)amino]-3-methylbutan-2-one
CID 79395457
N'-methyl-N-propan-2-yl-N'-[(propan-2-ylamino)methyl]methanediamine
CID 122450469
1-[butan-2-yl(methyl)amino]-3-methylbutan-2-one
CID 79395639
1-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-3-methylbutan-2-one
CID 107481284
1-[2-[2-[bis(3-methyl-2-oxobutyl)amino]ethyl-(2-oxopropyl)amino]ethyl-(2-oxobutyl)amino]-3-methylbutan-2-one
CID 145053842

Frequently Asked Questions

What is the IUPAC name of 1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one?
The IUPAC name of 1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one (CID 155409559) is 1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one.
What is the SMILES notation for 1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one?
The canonical SMILES for 1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one is CC(C)NCN(CNC(C)C)CC(=O)C(C)C.
What is the InChIKey of 1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one?
The InChIKey is WTQYUDQRMINMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29N3O/c1-10(2)13(17)7-16(8-14-11(3)4)9-15-12(5)6/h10-12,14-15H,7-9H2,1-6H3.
What are the key properties of 1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one?
1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one has a molecular weight of 243.39 g/mol, XLogP of 1.42, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis[(propan-2-ylamino)methyl]amino]-3-methylbutan-2-one is sourced from PubChem (CID 155409559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).