4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol

C13H19NO2 — CID 88844741

IUPAC4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol
SMILESCC(O)(CCO)Cc1ccccc1N1CC1
InChIInChI=1S/C13H19NO2/c1-13(16,6-9-15)10-11-4-2-3-5-12(11)14-7-8-14/h2-5,15-16H,6-10H2,1H3
InChIKeyLEMVINQZDFQCRF-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.18
Rot. Bonds5

About 4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol

4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol (PubChem CID 88844741) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol.

Molecular Properties

Compound Name4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol
PubChem CID88844741
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol
SMILESCC(O)(CCO)Cc1ccccc1N1CC1
InChIInChI=1S/C13H19NO2/c1-13(16,6-9-15)10-11-4-2-3-5-12(11)14-7-8-14/h2-5,15-16H,6-10H2,1H3
InChIKeyLEMVINQZDFQCRF-UHFFFAOYSA-N
XLogP1.18
TPSA43.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-[4-[2-(2-hydroxyethyl)phenyl]piperazin-1-yl]acetic acid
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2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol
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2-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pentan-2-amine
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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol?
The IUPAC name of 4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol (CID 88844741) is 4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol.
What is the SMILES notation for 4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol?
The canonical SMILES for 4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol is CC(O)(CCO)Cc1ccccc1N1CC1.
What is the InChIKey of 4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol?
The InChIKey is LEMVINQZDFQCRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-13(16,6-9-15)10-11-4-2-3-5-12(11)14-7-8-14/h2-5,15-16H,6-10H2,1H3.
What are the key properties of 4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol?
4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol has a molecular weight of 221.30 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol is sourced from PubChem (CID 88844741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).