(2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol

C12H26N4O — CID 102347460

IUPAC(2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol
SMILESCCC[C@@H](O)[C@H](CN(CCC)CCC)N=[N+]=[N-]
InChIInChI=1S/C12H26N4O/c1-4-7-12(17)11(14-15-13)10-16(8-5-2)9-6-3/h11-12,17H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyYUJWMCLIMUDRLS-NWDGAFQWSA-N
MW242.37 g/mol
LogP2.95
Rot. Bonds10

About (2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol

(2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol (PubChem CID 102347460) has the molecular formula C12H26N4O and a molecular weight of 242.37 g/mol. Its IUPAC name is (2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol.

Molecular Properties

Compound Name(2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol
PubChem CID102347460
Molecular FormulaC12H26N4O
Molecular Weight242.37 g/mol
Exact Mass242.21
IUPAC Name(2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol
SMILESCCC[C@@H](O)[C@H](CN(CCC)CCC)N=[N+]=[N-]
InChIInChI=1S/C12H26N4O/c1-4-7-12(17)11(14-15-13)10-16(8-5-2)9-6-3/h11-12,17H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyYUJWMCLIMUDRLS-NWDGAFQWSA-N
XLogP2.95
TPSA72.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol?
The IUPAC name of (2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol (CID 102347460) is (2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol.
What is the SMILES notation for (2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol?
The canonical SMILES for (2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol is CCC[C@@H](O)[C@H](CN(CCC)CCC)N=[N+]=[N-].
What is the InChIKey of (2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol?
The InChIKey is YUJWMCLIMUDRLS-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H26N4O/c1-4-7-12(17)11(14-15-13)10-16(8-5-2)9-6-3/h11-12,17H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol?
(2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol has a molecular weight of 242.37 g/mol, XLogP of 2.95, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-azido-1-(dipropylamino)hexan-3-ol is sourced from PubChem (CID 102347460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).