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

C11H23N3O2 — CID 88747360

IUPACN,N-diethylpentan-3-amine;isocyanic acid
SMILESCCC(CC)N(CC)CC.N=C=O.N=C=O
InChIInChI=1S/C9H21N.2CHNO/c1-5-9(6-2)10(7-3)8-4;2*2-1-3/h9H,5-8H2,1-4H3;2*2H
InChIKeyUVSUALXFPPDBPU-UHFFFAOYSA-N
MW229.32 g/mol
LogP2.32
Rot. Bonds5

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

N,N-diethylpentan-3-amine;isocyanic acid (PubChem CID 88747360) has the molecular formula C11H23N3O2 and a molecular weight of 229.32 g/mol. Its IUPAC name is N,N-diethylpentan-3-amine;isocyanic acid.

Molecular Properties

Compound NameN,N-diethylpentan-3-amine;isocyanic acid
PubChem CID88747360
Molecular FormulaC11H23N3O2
Molecular Weight229.32 g/mol
Exact Mass229.18
IUPAC NameN,N-diethylpentan-3-amine;isocyanic acid
SMILESCCC(CC)N(CC)CC.N=C=O.N=C=O
InChIInChI=1S/C9H21N.2CHNO/c1-5-9(6-2)10(7-3)8-4;2*2-1-3/h9H,5-8H2,1-4H3;2*2H
InChIKeyUVSUALXFPPDBPU-UHFFFAOYSA-N
XLogP2.32
TPSA85.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.32
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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Related Compounds

N,N-diethylpentan-3-amine;hydrobromide
CID 175223065
isocyanic acid;methane;3-methylpentane
CID 174793892
isocyanic acid;methane;propane
CID 174983987
2-N,2-N-diethyl-1-N-propan-2-ylbutane-1,2-diamine
CID 62439025
N,N-diethyl-6-methyloctan-3-amine;hydrofluoride
CID 174901011
disodium;2-[2-(diethylamino)butyl]propanedioate
CID 118386797
butane;ethane;isocyanic acid
CID 175178457
N,N-bis(2-methylpropyl)pentan-3-amine
CID 20735455
cyclohexane;isocyanic acid;propane
CID 173088956
4-(diethylamino)hexylcarbamic acid
CID 87586804
ethane;N-ethyl-3-fluoro-3-methyl-N-pentan-3-ylbutan-1-amine
CID 176567703
1-N-[2-[2-[2-(diethylamino)butyl-ethylamino]ethoxy]ethyl]-1-N,2-N,2-N-triethylbutane-1,2-diamine
CID 139919620

Frequently Asked Questions

What is the IUPAC name of N,N-diethylpentan-3-amine;isocyanic acid?
The IUPAC name of N,N-diethylpentan-3-amine;isocyanic acid (CID 88747360) is N,N-diethylpentan-3-amine;isocyanic acid.
What is the SMILES notation for N,N-diethylpentan-3-amine;isocyanic acid?
The canonical SMILES for N,N-diethylpentan-3-amine;isocyanic acid is CCC(CC)N(CC)CC.N=C=O.N=C=O.
What is the InChIKey of N,N-diethylpentan-3-amine;isocyanic acid?
The InChIKey is UVSUALXFPPDBPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N.2CHNO/c1-5-9(6-2)10(7-3)8-4;2*2-1-3/h9H,5-8H2,1-4H3;2*2H.
What are the key properties of N,N-diethylpentan-3-amine;isocyanic acid?
N,N-diethylpentan-3-amine;isocyanic acid has a molecular weight of 229.32 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethylpentan-3-amine;isocyanic acid is sourced from PubChem (CID 88747360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).