4-[(2S)-aziridin-2-yl]butan-1-ol

C6H13NO — CID 99770578

IUPAC4-[(2S)-aziridin-2-yl]butan-1-ol
SMILESOCCCC[C@H]1CN1
InChIInChI=1S/C6H13NO/c8-4-2-1-3-6-5-7-6/h6-8H,1-5H2/t6-/m0/s1
InChIKeyOGKXDOCALDUGCH-LURJTMIESA-N
MW115.18 g/mol
LogP0.12
Rot. Bonds4

About 4-[(2S)-aziridin-2-yl]butan-1-ol

4-[(2S)-aziridin-2-yl]butan-1-ol (PubChem CID 99770578) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 4-[(2S)-aziridin-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[(2S)-aziridin-2-yl]butan-1-ol
PubChem CID99770578
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name4-[(2S)-aziridin-2-yl]butan-1-ol
SMILESOCCCC[C@H]1CN1
InChIInChI=1S/C6H13NO/c8-4-2-1-3-6-5-7-6/h6-8H,1-5H2/t6-/m0/s1
InChIKeyOGKXDOCALDUGCH-LURJTMIESA-N
XLogP0.12
TPSA42.17 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[(2S)-aziridin-2-yl]butan-1-ol 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

2-pentylaziridine
CID 19101061
7-pyrrolidin-2-ylheptan-1-ol
CID 10330055
5-thiomorpholin-3-ylpentan-1-ol
CID 18958782
2-(6-hydroxyhexyl)piperidin-4-ol
CID 57118356
(2S)-2-[6-[(2S)-oxiran-2-yl]hexyl]aziridine
CID 99770576
(2R,3R,4R)-2-(5-hydroxypentyl)pyrrolidine-3,4-diol
CID 45380291
aziridin-2-ylmethanol
CID 11286436
(2S,3S,6R)-6-(12-hydroxydodecyl)-2-methylpiperidin-3-ol
CID 100961122
3-[(2S,5R)-5-(4-aminobutyl)piperazin-2-yl]propanoic acid
CID 101205253
8-(2,2-dimethylcyclopropyl)octan-1-ol
CID 156501168
2-hexyl-5-methylpiperazine
CID 153393891
3-pyrazolidin-4-ylpropan-1-ol
CID 89209456

Frequently Asked Questions

What is the IUPAC name of 4-[(2S)-aziridin-2-yl]butan-1-ol?
The IUPAC name of 4-[(2S)-aziridin-2-yl]butan-1-ol (CID 99770578) is 4-[(2S)-aziridin-2-yl]butan-1-ol.
What is the SMILES notation for 4-[(2S)-aziridin-2-yl]butan-1-ol?
The canonical SMILES for 4-[(2S)-aziridin-2-yl]butan-1-ol is OCCCC[C@H]1CN1.
What is the InChIKey of 4-[(2S)-aziridin-2-yl]butan-1-ol?
The InChIKey is OGKXDOCALDUGCH-LURJTMIESA-N. The full InChI is InChI=1S/C6H13NO/c8-4-2-1-3-6-5-7-6/h6-8H,1-5H2/t6-/m0/s1.
What are the key properties of 4-[(2S)-aziridin-2-yl]butan-1-ol?
4-[(2S)-aziridin-2-yl]butan-1-ol has a molecular weight of 115.18 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-aziridin-2-yl]butan-1-ol is sourced from PubChem (CID 99770578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).