3,4-diamino-1-(butan-2-ylamino)butan-2-one

C8H19N3O — CID 163702186

IUPAC3,4-diamino-1-(butan-2-ylamino)butan-2-one
SMILESCCC(C)NCC(=O)C(N)CN
InChIInChI=1S/C8H19N3O/c1-3-6(2)11-5-8(12)7(10)4-9/h6-7,11H,3-5,9-10H2,1-2H3
InChIKeyKBYZSCRDVYYSRR-UHFFFAOYSA-N
MW173.26 g/mol
LogP-0.77
Rot. Bonds6

About 3,4-diamino-1-(butan-2-ylamino)butan-2-one

3,4-diamino-1-(butan-2-ylamino)butan-2-one (PubChem CID 163702186) has the molecular formula C8H19N3O and a molecular weight of 173.26 g/mol. Its IUPAC name is 3,4-diamino-1-(butan-2-ylamino)butan-2-one.

Molecular Properties

Compound Name3,4-diamino-1-(butan-2-ylamino)butan-2-one
PubChem CID163702186
Molecular FormulaC8H19N3O
Molecular Weight173.26 g/mol
Exact Mass173.15
IUPAC Name3,4-diamino-1-(butan-2-ylamino)butan-2-one
SMILESCCC(C)NCC(=O)C(N)CN
InChIInChI=1S/C8H19N3O/c1-3-6(2)11-5-8(12)7(10)4-9/h6-7,11H,3-5,9-10H2,1-2H3
InChIKeyKBYZSCRDVYYSRR-UHFFFAOYSA-N
XLogP-0.77
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 5-0.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Propan-2-ylamino)butan-2-one
CID 83635313
1-(Dimethylamino)-4-(ethylamino)butan-2-one
CID 83967333
1-[[3-(Ethylamino)-1,1,1-trifluoropropan-2-yl]amino]butan-2-one
CID 172346848
3-[[2,2-Dimethyl-3-(3-oxobutan-2-ylamino)propyl]amino]butan-2-one
CID 15788143
1-(1,4-Diazepan-2-yl)propan-1-one
CID 17766037
1-(Pentan-2-ylamino)propan-2-one
CID 17841363
4-Amino-3-(methylamino)butan-2-one
CID 20668324
3,4-Bis(methylamino)butan-2-one
CID 20715654
1-(10-Methyl-4,7,10-triaza-1-azanidacyclododec-2-yl)ethanone;titanium(4+);trichloride
CID 22113786
1-(1,1-Dimethylpiperazin-1-ium-2-yl)ethanone iodide
CID 22405168
(3R)-3,4-diamino-1-(1-deuteriopentylamino)butan-2-one
CID 22841856
1-(5,5-Dimethylpiperazin-2-yl)ethanone
CID 23388558

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-1-(butan-2-ylamino)butan-2-one?
The IUPAC name of 3,4-diamino-1-(butan-2-ylamino)butan-2-one (CID 163702186) is 3,4-diamino-1-(butan-2-ylamino)butan-2-one.
What is the SMILES notation for 3,4-diamino-1-(butan-2-ylamino)butan-2-one?
The canonical SMILES for 3,4-diamino-1-(butan-2-ylamino)butan-2-one is CCC(C)NCC(=O)C(N)CN.
What is the InChIKey of 3,4-diamino-1-(butan-2-ylamino)butan-2-one?
The InChIKey is KBYZSCRDVYYSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N3O/c1-3-6(2)11-5-8(12)7(10)4-9/h6-7,11H,3-5,9-10H2,1-2H3.
What are the key properties of 3,4-diamino-1-(butan-2-ylamino)butan-2-one?
3,4-diamino-1-(butan-2-ylamino)butan-2-one has a molecular weight of 173.26 g/mol, XLogP of -0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-1-(butan-2-ylamino)butan-2-one is sourced from PubChem (CID 163702186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).