N,N-dimethylpentan-3-amine;isocyanic acid

C9H19N3O2 — CID 87352801

IUPACN,N-dimethylpentan-3-amine;isocyanic acid
SMILESCCC(CC)N(C)C.N=C=O.N=C=O
InChIInChI=1S/C7H17N.2CHNO/c1-5-7(6-2)8(3)4;2*2-1-3/h7H,5-6H2,1-4H3;2*2H
InChIKeyGIWPIPSXLHLMSU-UHFFFAOYSA-N
MW201.27 g/mol
LogP1.54
Rot. Bonds3

About N,N-dimethylpentan-3-amine;isocyanic acid

N,N-dimethylpentan-3-amine;isocyanic acid (PubChem CID 87352801) has the molecular formula C9H19N3O2 and a molecular weight of 201.27 g/mol. Its IUPAC name is N,N-dimethylpentan-3-amine;isocyanic acid.

Molecular Properties

Compound NameN,N-dimethylpentan-3-amine;isocyanic acid
PubChem CID87352801
Molecular FormulaC9H19N3O2
Molecular Weight201.27 g/mol
Exact Mass201.15
IUPAC NameN,N-dimethylpentan-3-amine;isocyanic acid
SMILESCCC(CC)N(C)C.N=C=O.N=C=O
InChIInChI=1S/C7H17N.2CHNO/c1-5-7(6-2)8(3)4;2*2-1-3/h7H,5-6H2,1-4H3;2*2H
InChIKeyGIWPIPSXLHLMSU-UHFFFAOYSA-N
XLogP1.54
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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;isocyanic acid?
The IUPAC name of N,N-dimethylpentan-3-amine;isocyanic acid (CID 87352801) is N,N-dimethylpentan-3-amine;isocyanic acid.
What is the SMILES notation for N,N-dimethylpentan-3-amine;isocyanic acid?
The canonical SMILES for N,N-dimethylpentan-3-amine;isocyanic acid is CCC(CC)N(C)C.N=C=O.N=C=O.
What is the InChIKey of N,N-dimethylpentan-3-amine;isocyanic acid?
The InChIKey is GIWPIPSXLHLMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N.2CHNO/c1-5-7(6-2)8(3)4;2*2-1-3/h7H,5-6H2,1-4H3;2*2H.
What are the key properties of N,N-dimethylpentan-3-amine;isocyanic acid?
N,N-dimethylpentan-3-amine;isocyanic acid has a molecular weight of 201.27 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylpentan-3-amine;isocyanic acid is sourced from PubChem (CID 87352801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).