3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one

C8H18N4O — CID 66836841

IUPAC3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one
SMILESNCC(CN)C(=O)N1CCCNC1
InChIInChI=1S/C8H18N4O/c9-4-7(5-10)8(13)12-3-1-2-11-6-12/h7,11H,1-6,9-10H2
InChIKeyLODFRKQJPPNTMX-UHFFFAOYSA-N
MW186.26 g/mol
LogP-1.70
Rot. Bonds3

About 3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one

3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one (PubChem CID 66836841) has the molecular formula C8H18N4O and a molecular weight of 186.26 g/mol. Its IUPAC name is 3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one.

Molecular Properties

Compound Name3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one
PubChem CID66836841
Molecular FormulaC8H18N4O
Molecular Weight186.26 g/mol
Exact Mass186.15
IUPAC Name3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one
SMILESNCC(CN)C(=O)N1CCCNC1
InChIInChI=1S/C8H18N4O/c9-4-7(5-10)8(13)12-3-1-2-11-6-12/h7,11H,1-6,9-10H2
InChIKeyLODFRKQJPPNTMX-UHFFFAOYSA-N
XLogP-1.70
TPSA84.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.26
LogP ≤ 5-1.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-(aminomethyl)-4,4-dimethyl-1-pyrrolidin-1-ylpentan-1-one
CID 107470882
1-(1,4-diazepan-1-yl)-2-prop-2-enylpent-4-en-1-one
CID 119415239
4-amino-1-(1,4-diazepan-1-yl)-2-methylbutan-1-one
CID 80542520
2-(aminomethyl)-3-cyclopentyl-1-pyrrolidin-1-ylpropan-1-one
CID 62314874
2-(aminomethyl)-5-methyl-4-propan-2-yl-1-pyrrolidin-1-ylhexan-1-one
CID 114281945
2-(aminomethyl)-3-cyclooctyl-1-pyrrolidin-1-ylpropan-1-one
CID 114207905
1,5-diazocane-1-carboxylic acid
CID 141313557
2-(aminomethyl)-1-(4-methylazepan-1-yl)pentan-1-one
CID 63622647
methyl 1,3-diazepane-1-carboxylate
CID 151695586
2-(aminomethyl)-3-(3,5-difluorophenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 106531741
(2S)-2-amino-1-(1,4-diazepan-1-yl)hexan-1-one
CID 93315595
1-(1,4-diazepan-1-yl)-2-(dimethylamino)-3-methylbutan-1-one;dihydrochloride
CID 119415773

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one?
The IUPAC name of 3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one (CID 66836841) is 3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one.
What is the SMILES notation for 3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one?
The canonical SMILES for 3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one is NCC(CN)C(=O)N1CCCNC1.
What is the InChIKey of 3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one?
The InChIKey is LODFRKQJPPNTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N4O/c9-4-7(5-10)8(13)12-3-1-2-11-6-12/h7,11H,1-6,9-10H2.
What are the key properties of 3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one?
3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one has a molecular weight of 186.26 g/mol, XLogP of -1.70, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(aminomethyl)-1-(1,3-diazinan-1-yl)propan-1-one is sourced from PubChem (CID 66836841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).