(2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one

C9H18N2O — CID 59890308

IUPAC(2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one
SMILESCC1C(C)N1C(=O)[C@H](C)N(C)C
InChIInChI=1S/C9H18N2O/c1-6-7(2)11(6)9(12)8(3)10(4)5/h6-8H,1-5H3/t6?,7?,8-,11?/m0/s1
InChIKeyBTMHWRCSWCGHIX-FWVXPAHRSA-N
MW170.26 g/mol
LogP0.56
Rot. Bonds2

About (2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one

(2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one (PubChem CID 59890308) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one
PubChem CID59890308
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one
SMILESCC1C(C)N1C(=O)[C@H](C)N(C)C
InChIInChI=1S/C9H18N2O/c1-6-7(2)11(6)9(12)8(3)10(4)5/h6-8H,1-5H3/t6?,7?,8-,11?/m0/s1
InChIKeyBTMHWRCSWCGHIX-FWVXPAHRSA-N
XLogP0.56
TPSA23.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpiperazin-1-yl)-N,N-di(propan-2-yl)propanamide
CID 3229464
2-(4-ethylpiperazin-1-yl)-N,N-di(propan-2-yl)propanamide
CID 3229477
N,N'-dimethyl-N,N'-di(propan-2-yl)oxamide
CID 538719
2-(dimethylamino)-N,N-di(propan-2-yl)acetamide
CID 15050138
(2S)-2-[2-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]-methylamino]ethyl-methylamino]-N,N-dimethylpropanamide
CID 90738769
2,3-bisdiethylamino-N,N-di-ethylpropionamide
CID 129804232
Ethanediamide, N,N-dimethyl-N',N'-bis(1-methylethyl)-
CID 12120540
1-Isopropyl-N,N-dimethylaziridine-2-carboxamide
CID 13523648
2-(diethylamino)-N,N-diethylpropanamide
CID 13599379
2-(dimethylamino)-N,N-dimethylpropanamide
CID 14644896
2-(diethylamino)-N,N-di(propan-2-yl)acetamide
CID 15050139
N,N,N',N'-Tetraisopropylethanediamide
CID 15314143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one (CID 59890308) is (2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one is CC1C(C)N1C(=O)[C@H](C)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one?
The InChIKey is BTMHWRCSWCGHIX-FWVXPAHRSA-N. The full InChI is InChI=1S/C9H18N2O/c1-6-7(2)11(6)9(12)8(3)10(4)5/h6-8H,1-5H3/t6?,7?,8-,11?/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one?
(2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one has a molecular weight of 170.26 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-1-(2,3-dimethylaziridin-1-yl)propan-1-one is sourced from PubChem (CID 59890308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).