N,N-dimethylpentan-3-amine diisocyanate

C9H17N3O2-2 — CID 22617300

IUPACN,N-dimethylpentan-3-amine diisocyanate
SMILESCCC(CC)N(C)C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C7H17N.2CNO/c1-5-7(6-2)8(3)4;2*2-1-3/h7H,5-6H2,1-4H3;;/q;2*-1
InChIKeyDTSOJYQGPYZTFL-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.52
Rot. Bonds3

About N,N-dimethylpentan-3-amine diisocyanate

N,N-dimethylpentan-3-amine diisocyanate (PubChem CID 22617300) has the molecular formula C9H17N3O2-2 and a molecular weight of 199.25 g/mol. Its IUPAC name is N,N-dimethylpentan-3-amine diisocyanate.

Molecular Properties

Compound NameN,N-dimethylpentan-3-amine diisocyanate
PubChem CID22617300
Molecular FormulaC9H17N3O2-2
Molecular Weight199.25 g/mol
Exact Mass199.13
IUPAC NameN,N-dimethylpentan-3-amine diisocyanate
SMILESCCC(CC)N(C)C.[N-]=C=O.[N-]=C=O
InChIInChI=1S/C7H17N.2CNO/c1-5-7(6-2)8(3)4;2*2-1-3/h7H,5-6H2,1-4H3;;/q;2*-1
InChIKeyDTSOJYQGPYZTFL-UHFFFAOYSA-N
XLogP1.52
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylpentan-3-amine diisocyanate?
The IUPAC name of N,N-dimethylpentan-3-amine diisocyanate (CID 22617300) is N,N-dimethylpentan-3-amine diisocyanate.
What is the SMILES notation for N,N-dimethylpentan-3-amine diisocyanate?
The canonical SMILES for N,N-dimethylpentan-3-amine diisocyanate is CCC(CC)N(C)C.[N-]=C=O.[N-]=C=O.
What is the InChIKey of N,N-dimethylpentan-3-amine diisocyanate?
The InChIKey is DTSOJYQGPYZTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.2CNO/c1-5-7(6-2)8(3)4;2*2-1-3/h7H,5-6H2,1-4H3;;/q;2*-1.
What are the key properties of N,N-dimethylpentan-3-amine diisocyanate?
N,N-dimethylpentan-3-amine diisocyanate has a molecular weight of 199.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpentan-3-amine diisocyanate is sourced from PubChem (CID 22617300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).