2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol

C13H19NO2 — CID 88844740

IUPAC2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol
SMILESCC(O)C(CO)Cc1ccccc1N1CC1
InChIInChI=1S/C13H19NO2/c1-10(16)12(9-15)8-11-4-2-3-5-13(11)14-6-7-14/h2-5,10,12,15-16H,6-9H2,1H3
InChIKeyDMTFISICWIHDBS-UHFFFAOYSA-N
MW221.30 g/mol
LogP1.04
Rot. Bonds5

About 2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol

2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol (PubChem CID 88844740) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol.

Molecular Properties

Compound Name2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol
PubChem CID88844740
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol
SMILESCC(O)C(CO)Cc1ccccc1N1CC1
InChIInChI=1S/C13H19NO2/c1-10(16)12(9-15)8-11-4-2-3-5-13(11)14-6-7-14/h2-5,10,12,15-16H,6-9H2,1H3
InChIKeyDMTFISICWIHDBS-UHFFFAOYSA-N
XLogP1.04
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 ≤ 51.04
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

1-(2-morpholin-4-ylphenyl)propan-2-ol
CID 83674895
2-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]ethanol
CID 117374519
1-[2-(4-cyclopropylpiperazin-1-yl)phenyl]propan-2-amine
CID 63817266
1-(2-thiomorpholin-4-ylphenyl)propan-2-amine
CID 63787448
[1-(2-ethylphenyl)piperidin-4-yl]methanol
CID 117027933
4-[2-(2-aminopropyl)phenyl]-1-methylpiperazin-2-one
CID 117371658
1-(2-pyrrolidin-1-ylphenyl)butan-2-amine
CID 63787070
1-[2-(4,4-diethylpiperidin-1-yl)phenyl]propan-2-amine
CID 63794357
N-methyl-1-[2-(4-propan-2-ylpiperazin-1-yl)phenyl]methanamine
CID 43585498
4-[2-(aziridin-1-yl)phenyl]-3-methylbutane-1,3-diol
CID 88844741
1-[1-[2-(propylaminomethyl)phenyl]piperidin-4-yl]ethanol
CID 106836661
1-[2-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]ethanol
CID 43592199

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol?
The IUPAC name of 2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol (CID 88844740) is 2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol.
What is the SMILES notation for 2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol?
The canonical SMILES for 2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol is CC(O)C(CO)Cc1ccccc1N1CC1.
What is the InChIKey of 2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol?
The InChIKey is DMTFISICWIHDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-10(16)12(9-15)8-11-4-2-3-5-13(11)14-6-7-14/h2-5,10,12,15-16H,6-9H2,1H3.
What are the key properties of 2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol?
2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol has a molecular weight of 221.30 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aziridin-1-yl)phenyl]methyl]butane-1,3-diol is sourced from PubChem (CID 88844740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).