1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol

C11H23N13O — CID 91114157

IUPAC1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol
SMILESCCC(CO)(CN=[N+]=[N-])CN=[N+]=[N-].CCC(N)(CN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C6H12N6O.C5H11N7/c1-2-6(5-13,3-9-11-7)4-10-12-8;1-2-5(6,3-9-11-7)4-10-12-8/h13H,2-5H2,1H3;2-4,6H2,1H3
InChIKeyNWQCOLNVHUGIRP-UHFFFAOYSA-N
MW353.40 g/mol
LogP3.71
Rot. Bonds11

About 1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol

1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol (PubChem CID 91114157) has the molecular formula C11H23N13O and a molecular weight of 353.40 g/mol. Its IUPAC name is 1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol.

Molecular Properties

Compound Name1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol
PubChem CID91114157
Molecular FormulaC11H23N13O
Molecular Weight353.40 g/mol
Exact Mass353.21
IUPAC Name1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol
SMILESCCC(CO)(CN=[N+]=[N-])CN=[N+]=[N-].CCC(N)(CN=[N+]=[N-])CN=[N+]=[N-]
InChIInChI=1S/C6H12N6O.C5H11N7/c1-2-6(5-13,3-9-11-7)4-10-12-8;1-2-5(6,3-9-11-7)4-10-12-8/h13H,2-5H2,1H3;2-4,6H2,1H3
InChIKeyNWQCOLNVHUGIRP-UHFFFAOYSA-N
XLogP3.71
TPSA241.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

3-azido-2-(azidomethyl)-2-methylpropan-1-ol
CID 14128692
ethyl 4-azido-3,3-bis(azidomethyl)butanoate
CID 132548647
3-azido-2-(azidomethyl)propane-1,2-diol
CID 102516062
1-azido-2-(azidomethyl)butan-2-amine;2-(azidomethyl)-2-ethylpropane-1,3-diol;2,2-bis(azidomethyl)butan-1-ol;2-N,4-N-bis(3-azidopropyl)-6-N-butyl-1,3,5-triazine-2,4,6-triamine;methane;3-prop-2-ynoxyprop-1-yne;N-prop-2-ynylprop-2-yn-1-amine;1,2,3-tris(prop-2-ynoxy)benzene;1,3,5-tris(prop-2-ynoxy)benzene;2-N,4-N,6-N-tris(prop-2-ynyl)-1,3,5-triazine-2,4,6-triamine
CID 159679357
1-azido-2,2-bis(azidomethyl)dodecane
CID 90720911
2-amino-2-[(methylideneamino)methyl]butan-1-ol
CID 163560716
alumane;2-ethyl-2-(hydroxymethyl)propane-1,3-diol
CID 175039702
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;propane
CID 159142277
2-(aminomethyl)-2-ethylpropane-1,3-diol
CID 22736429
2-ethyl-2-(nitrosomethyl)butan-1-ol
CID 89240563
2,4-diethyl-2,4-bis(hydroxymethyl)pentane-1,5-diol
CID 11644235
CID 87987203
CID 87987203

Frequently Asked Questions

What is the IUPAC name of 1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol?
The IUPAC name of 1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol (CID 91114157) is 1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol.
What is the SMILES notation for 1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol?
The canonical SMILES for 1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol is CCC(CO)(CN=[N+]=[N-])CN=[N+]=[N-].CCC(N)(CN=[N+]=[N-])CN=[N+]=[N-].
What is the InChIKey of 1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol?
The InChIKey is NWQCOLNVHUGIRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N6O.C5H11N7/c1-2-6(5-13,3-9-11-7)4-10-12-8;1-2-5(6,3-9-11-7)4-10-12-8/h13H,2-5H2,1H3;2-4,6H2,1H3.
What are the key properties of 1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol?
1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol has a molecular weight of 353.40 g/mol, XLogP of 3.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-2-(azidomethyl)butan-2-amine;2,2-bis(azidomethyl)butan-1-ol is sourced from PubChem (CID 91114157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).