1-(aziridin-1-yl)-4-(methylamino)butan-2-one

C7H14N2O — CID 59135530

IUPAC1-(aziridin-1-yl)-4-(methylamino)butan-2-one
SMILESCNCCC(=O)CN1CC1
InChIInChI=1S/C7H14N2O/c1-8-3-2-7(10)6-9-4-5-9/h8H,2-6H2,1H3
InChIKeyIPEFEPLIDIZAMM-UHFFFAOYSA-N
MW142.20 g/mol
LogP-0.52
Rot. Bonds5

About 1-(aziridin-1-yl)-4-(methylamino)butan-2-one

1-(aziridin-1-yl)-4-(methylamino)butan-2-one (PubChem CID 59135530) has the molecular formula C7H14N2O and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-(aziridin-1-yl)-4-(methylamino)butan-2-one.

Molecular Properties

Compound Name1-(aziridin-1-yl)-4-(methylamino)butan-2-one
PubChem CID59135530
Molecular FormulaC7H14N2O
Molecular Weight142.20 g/mol
Exact Mass142.11
IUPAC Name1-(aziridin-1-yl)-4-(methylamino)butan-2-one
SMILESCNCCC(=O)CN1CC1
InChIInChI=1S/C7H14N2O/c1-8-3-2-7(10)6-9-4-5-9/h8H,2-6H2,1H3
InChIKeyIPEFEPLIDIZAMM-UHFFFAOYSA-N
XLogP-0.52
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3-(methylamino)propanoyl]-1,4-diazepan-1-yl]acetic acid
CID 55118909
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2-[4,7-bis(carboxymethyl)-10-[2-[3-(methylamino)propylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 159956923
1-[4-(2-oxodecyl)-1,4-diazepan-1-yl]decan-2-one
CID 66920423
2-[4,7-bis(carboxymethyl)-10-[2-[5-(methylamino)pentylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170047386
4-(methylamino)-1-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119834225
1-(methylamino)oct-7-yn-3-one
CID 116561124
N,N-diethyl-2-[4-[4-(methylamino)butanoyl]piperazin-1-yl]acetamide
CID 119837474
methyl 5-[4-(2-oxoheptyl)piperazin-1-yl]pentanoate
CID 71385593
N,N-diethyl-2-[4-[4-(methylamino)butanoyl]piperazin-1-yl]acetamide;dihydrochloride
CID 119837473
4-oxo-5-[4,7,10-tris[2-(carboxylatomethylamino)-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 163748038
2-[4-(carboxymethyl)-7-(methylamino)-1,4,7-triazonan-1-yl]acetic acid
CID 149028587

Frequently Asked Questions

What is the IUPAC name of 1-(aziridin-1-yl)-4-(methylamino)butan-2-one?
The IUPAC name of 1-(aziridin-1-yl)-4-(methylamino)butan-2-one (CID 59135530) is 1-(aziridin-1-yl)-4-(methylamino)butan-2-one.
What is the SMILES notation for 1-(aziridin-1-yl)-4-(methylamino)butan-2-one?
The canonical SMILES for 1-(aziridin-1-yl)-4-(methylamino)butan-2-one is CNCCC(=O)CN1CC1.
What is the InChIKey of 1-(aziridin-1-yl)-4-(methylamino)butan-2-one?
The InChIKey is IPEFEPLIDIZAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c1-8-3-2-7(10)6-9-4-5-9/h8H,2-6H2,1H3.
What are the key properties of 1-(aziridin-1-yl)-4-(methylamino)butan-2-one?
1-(aziridin-1-yl)-4-(methylamino)butan-2-one has a molecular weight of 142.20 g/mol, XLogP of -0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aziridin-1-yl)-4-(methylamino)butan-2-one is sourced from PubChem (CID 59135530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).