1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol

C10H14N4O2 — CID 170825760

IUPAC1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
SMILESCc1cc(N)cc(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C10H14N4O2/c1-6-2-7(4-8(11)3-6)10(16)9(15)5-13-14-12/h2-4,9-10,15-16H,5,11H2,1H3
InChIKeyFFEKAQQMFALENS-UHFFFAOYSA-N
MW222.25 g/mol
LogP1.28
Rot. Bonds4

About 1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol

1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol (PubChem CID 170825760) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol.

Molecular Properties

Compound Name1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
PubChem CID170825760
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol
SMILESCc1cc(N)cc(C(O)C(O)CN=[N+]=[N-])c1
InChIInChI=1S/C10H14N4O2/c1-6-2-7(4-8(11)3-6)10(16)9(15)5-13-14-12/h2-4,9-10,15-16H,5,11H2,1H3
InChIKeyFFEKAQQMFALENS-UHFFFAOYSA-N
XLogP1.28
TPSA115.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

(1S)-2-azido-1-(3,5-dimethylphenyl)ethanol
CID 83092772
1-(3-amino-5-methylphenyl)-3-chloropropane-1,2-diol
CID 171861773
3-azido-1-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
CID 170827281
2-amino-3-(3-azido-1,2-dihydroxypropyl)-5-methylbenzoic acid
CID 170826695
5-(3-azido-1,2-dihydroxypropyl)benzene-1,3-dicarbaldehyde
CID 170826321
3-azido-1-(3,5-dichloro-4-fluorophenyl)propane-1,2-diol
CID 170825846
1-(4-amino-2,6-difluorophenyl)-3-azidopropane-1,2-diol
CID 170826103
1-(5-amino-2-methyl-3-pyridinyl)-3-azidopropane-1,2-diol
CID 170825677
1-(4-amino-2-fluoro-5-methylphenyl)-3-azidopropane-1,2-diol
CID 170826043
4-(3-amino-5-methylphenyl)-3,4-dihydroxybutanenitrile
CID 171900704
3-azido-1-[3-fluoro-5-(hydroxymethyl)phenyl]propane-1,2-diol
CID 170825942
ethyl 3-(3-azido-1,2-dihydroxypropyl)benzoate
CID 170826580

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol?
The IUPAC name of 1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol (CID 170825760) is 1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol.
What is the SMILES notation for 1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol?
The canonical SMILES for 1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol is Cc1cc(N)cc(C(O)C(O)CN=[N+]=[N-])c1.
What is the InChIKey of 1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol?
The InChIKey is FFEKAQQMFALENS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-6-2-7(4-8(11)3-6)10(16)9(15)5-13-14-12/h2-4,9-10,15-16H,5,11H2,1H3.
What are the key properties of 1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol?
1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol has a molecular weight of 222.25 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-amino-5-methylphenyl)-3-azidopropane-1,2-diol is sourced from PubChem (CID 170825760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).