(3R,4R)-4-(azidomethyl)-2,3-dimethylhexane

C9H19N3 — CID 59098302

IUPAC(3R,4R)-4-(azidomethyl)-2,3-dimethylhexane
SMILESCC[C@@H](CN=[N+]=[N-])[C@H](C)C(C)C
InChIInChI=1S/C9H19N3/c1-5-9(6-11-12-10)8(4)7(2)3/h7-9H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyUUXYVSYGQBVSQY-BDAKNGLRSA-N
MW169.27 g/mol
LogP3.62
Rot. Bonds5

About (3R,4R)-4-(azidomethyl)-2,3-dimethylhexane

(3R,4R)-4-(azidomethyl)-2,3-dimethylhexane (PubChem CID 59098302) has the molecular formula C9H19N3 and a molecular weight of 169.27 g/mol. Its IUPAC name is (3R,4R)-4-(azidomethyl)-2,3-dimethylhexane.

Molecular Properties

Compound Name(3R,4R)-4-(azidomethyl)-2,3-dimethylhexane
PubChem CID59098302
Molecular FormulaC9H19N3
Molecular Weight169.27 g/mol
Exact Mass169.16
IUPAC Name(3R,4R)-4-(azidomethyl)-2,3-dimethylhexane
SMILESCC[C@@H](CN=[N+]=[N-])[C@H](C)C(C)C
InChIInChI=1S/C9H19N3/c1-5-9(6-11-12-10)8(4)7(2)3/h7-9H,5-6H2,1-4H3/t8-,9+/m1/s1
InChIKeyUUXYVSYGQBVSQY-BDAKNGLRSA-N
XLogP3.62
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (3R,4R)-4-(azidomethyl)-2,3-dimethylhexane?
The IUPAC name of (3R,4R)-4-(azidomethyl)-2,3-dimethylhexane (CID 59098302) is (3R,4R)-4-(azidomethyl)-2,3-dimethylhexane.
What is the SMILES notation for (3R,4R)-4-(azidomethyl)-2,3-dimethylhexane?
The canonical SMILES for (3R,4R)-4-(azidomethyl)-2,3-dimethylhexane is CC[C@@H](CN=[N+]=[N-])[C@H](C)C(C)C.
What is the InChIKey of (3R,4R)-4-(azidomethyl)-2,3-dimethylhexane?
The InChIKey is UUXYVSYGQBVSQY-BDAKNGLRSA-N. The full InChI is InChI=1S/C9H19N3/c1-5-9(6-11-12-10)8(4)7(2)3/h7-9H,5-6H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of (3R,4R)-4-(azidomethyl)-2,3-dimethylhexane?
(3R,4R)-4-(azidomethyl)-2,3-dimethylhexane has a molecular weight of 169.27 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(azidomethyl)-2,3-dimethylhexane is sourced from PubChem (CID 59098302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).