1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one

C9H18N2O — CID 146258346

IUPAC1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one
SMILESCC(=O)CNCC(C)CN1CC1
InChIInChI=1S/C9H18N2O/c1-8(7-11-3-4-11)5-10-6-9(2)12/h8,10H,3-7H2,1-2H3
InChIKeyVDDHBMYBKRVINW-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.12
Rot. Bonds6

About 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one

1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one (PubChem CID 146258346) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one
PubChem CID146258346
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one
SMILESCC(=O)CNCC(C)CN1CC1
InChIInChI=1S/C9H18N2O/c1-8(7-11-3-4-11)5-10-6-9(2)12/h8,10H,3-7H2,1-2H3
InChIKeyVDDHBMYBKRVINW-UHFFFAOYSA-N
XLogP0.12
TPSA32.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 61062993
2-(ethylamino)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 62993703
4-(aziridin-1-yl)-3-methylbutan-2-one
CID 45085269
butyl 2-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]acetate
CID 62991023
(2R)-1-[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]propan-2-ol
CID 106932098
2-methyl-3-(4-methylpiperazin-1-yl)-N-(2-methylpropyl)propan-1-amine
CID 62438498
3-(4-ethylpiperazin-1-yl)-2-methyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]propan-1-amine
CID 119122323
N-(2-methyl-3-pyrrolidin-1-ylpropyl)-2-(prop-2-enylamino)acetamide
CID 79278573
2-amino-N-(2-methyl-3-pyrrolidin-1-ylpropyl)acetamide
CID 62060304
N-(2-methyl-3-pyrrolidin-1-ylpropyl)formamide
CID 64992591
1-[4-(3-bromo-2-methylpropyl)piperazin-1-yl]ethanone
CID 64996028
2-methyl-3-pyrrolidin-1-yl-N-(2-pyrrolidin-1-ylethyl)propan-1-amine
CID 107911598

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one?
The IUPAC name of 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one (CID 146258346) is 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one.
What is the SMILES notation for 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one?
The canonical SMILES for 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one is CC(=O)CNCC(C)CN1CC1.
What is the InChIKey of 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one?
The InChIKey is VDDHBMYBKRVINW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-8(7-11-3-4-11)5-10-6-9(2)12/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one?
1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one has a molecular weight of 170.26 g/mol, XLogP of 0.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(aziridin-1-yl)-2-methylpropyl]amino]propan-2-one is sourced from PubChem (CID 146258346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).