1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol

C11H16N4O2 — CID 171890356

IUPAC1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cccc(N=[N+]=[N-])c1
InChIInChI=1S/C11H16N4O2/c1-13-6-5-10(16)11(17)8-3-2-4-9(7-8)14-15-12/h2-4,7,10-11,13,16-17H,5-6H2,1H3
InChIKeyMVMIXZPPZNAPNF-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.63
Rot. Bonds6

About 1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol

1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol (PubChem CID 171890356) has the molecular formula C11H16N4O2 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol.

Molecular Properties

Compound Name1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol
PubChem CID171890356
Molecular FormulaC11H16N4O2
Molecular Weight236.27 g/mol
Exact Mass236.13
IUPAC Name1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol
SMILESCNCCC(O)C(O)c1cccc(N=[N+]=[N-])c1
InChIInChI=1S/C11H16N4O2/c1-13-6-5-10(16)11(17)8-3-2-4-9(7-8)14-15-12/h2-4,7,10-11,13,16-17H,5-6H2,1H3
InChIKeyMVMIXZPPZNAPNF-UHFFFAOYSA-N
XLogP1.63
TPSA101.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-[3-(chloromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171889742
4-(methylamino)-1-(3-trimethylsilylphenyl)butane-1,2-diol
CID 171890466
2-amino-3-(3-azidophenyl)-3-hydroxypropanoic acid
CID 57245250
4-(methylamino)-1-(3-piperidin-1-ylphenyl)butane-1,2-diol
CID 171891043
1-(3,4-difluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889799
1-(3-chloro-4-hydroxyphenyl)-4-(methylamino)butane-1,2-diol
CID 171889814
1-(2,6-dimethylphenyl)-4-(methylamino)butane-1,2-diol
CID 171889774
methyl 2-[3-(4-azido-1,2-dihydroxybutyl)phenyl]acetate
CID 171880034
N-[3,4-dihydroxy-4-[3-(sulfanylmethyl)phenyl]butyl]acetamide
CID 171882570
4-azido-1-(3-bromophenyl)butane-1,2-diol
CID 171880515
1-(6-methoxynaphthalen-2-yl)-4-(methylamino)butane-1,2-diol
CID 171891027
1-(4-chloro-3-fluorophenyl)-4-(methylamino)butane-1,2-diol
CID 171889797

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol?
The IUPAC name of 1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol (CID 171890356) is 1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol.
What is the SMILES notation for 1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol?
The canonical SMILES for 1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol is CNCCC(O)C(O)c1cccc(N=[N+]=[N-])c1.
What is the InChIKey of 1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol?
The InChIKey is MVMIXZPPZNAPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c1-13-6-5-10(16)11(17)8-3-2-4-9(7-8)14-15-12/h2-4,7,10-11,13,16-17H,5-6H2,1H3.
What are the key properties of 1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol?
1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol has a molecular weight of 236.27 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidophenyl)-4-(methylamino)butane-1,2-diol is sourced from PubChem (CID 171890356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).