4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol

C12H16N2O3 — CID 171881491

IUPAC4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
SMILESCc1nc2cc(C(O)C(O)CCN)ccc2o1
InChIInChI=1S/C12H16N2O3/c1-7-14-9-6-8(2-3-11(9)17-7)12(16)10(15)4-5-13/h2-3,6,10,12,15-16H,4-5,13H2,1H3
InChIKeyPOMZEWKVUNOZDI-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.88
Rot. Bonds4

About 4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol

4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol (PubChem CID 171881491) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol.

Molecular Properties

Compound Name4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
PubChem CID171881491
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol
SMILESCc1nc2cc(C(O)C(O)CCN)ccc2o1
InChIInChI=1S/C12H16N2O3/c1-7-14-9-6-8(2-3-11(9)17-7)12(16)10(15)4-5-13/h2-3,6,10,12,15-16H,4-5,13H2,1H3
InChIKeyPOMZEWKVUNOZDI-UHFFFAOYSA-N
XLogP0.88
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110
2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 116934071
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
4-amino-1-(1,3-benzoxazol-5-yl)butane-1,2-diol
CID 171881431
2,3-dihydroxy-3-(2-methyl-1,3-benzoxazol-5-yl)propanenitrile
CID 171870464
2-amino-2-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)propan-1-ol
CID 116836117
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
methylamino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116954712
3-methyl-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,4-diamine
CID 116934225
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497
3-methoxy-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
CID 116835654

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol?
The IUPAC name of 4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol (CID 171881491) is 4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol.
What is the SMILES notation for 4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol?
The canonical SMILES for 4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol is Cc1nc2cc(C(O)C(O)CCN)ccc2o1.
What is the InChIKey of 4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol?
The InChIKey is POMZEWKVUNOZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-14-9-6-8(2-3-11(9)17-7)12(16)10(15)4-5-13/h2-3,6,10,12,15-16H,4-5,13H2,1H3.
What are the key properties of 4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol?
4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol has a molecular weight of 236.27 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-(2-methyl-1,3-benzoxazol-5-yl)butane-1,2-diol is sourced from PubChem (CID 171881491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).