4-butylpiperidine;isocyanic acid

C11H21N3O2 — CID 175010642

IUPAC4-butylpiperidine;isocyanic acid
SMILESCCCCC1CCNCC1.N=C=O.N=C=O
InChIInChI=1S/C9H19N.2CHNO/c1-2-3-4-9-5-7-10-8-6-9;2*2-1-3/h9-10H,2-8H2,1H3;2*2H
InChIKeyHGRTVMOWZMYDKZ-UHFFFAOYSA-N
MW227.31 g/mol
LogP1.98
Rot. Bonds3

About 4-butylpiperidine;isocyanic acid

4-butylpiperidine;isocyanic acid (PubChem CID 175010642) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 4-butylpiperidine;isocyanic acid.

Molecular Properties

Compound Name4-butylpiperidine;isocyanic acid
PubChem CID175010642
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name4-butylpiperidine;isocyanic acid
SMILESCCCCC1CCNCC1.N=C=O.N=C=O
InChIInChI=1S/C9H19N.2CHNO/c1-2-3-4-9-5-7-10-8-6-9;2*2-1-3/h9-10H,2-8H2,1H3;2*2H
InChIKeyHGRTVMOWZMYDKZ-UHFFFAOYSA-N
XLogP1.98
TPSA93.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
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

4-butylpiperidine;formonitrile
CID 142168007
4-hexadecylpiperidine
CID 54096875
carbon dioxide;4-propylpiperidine
CID 162153913
4-heptylpiperidine;methane
CID 144690559
butylcyclohexane;pyrrolidine
CID 145242408
ethane;4-propylpiperidine
CID 142071399
4-pentylazecane
CID 166829392
piperazine;4-(3-piperidin-4-ylpropyl)piperidine
CID 143744833
(3S)-3-pentylpyrrolidine
CID 10261191
N-butyl-N-(3-piperidin-4-ylpropyl)cyclopropanamine
CID 62212523
6-butylazasilocane
CID 150333938
4-(heptylsulfonylmethyl)piperidine
CID 82182021

Frequently Asked Questions

What is the IUPAC name of 4-butylpiperidine;isocyanic acid?
The IUPAC name of 4-butylpiperidine;isocyanic acid (CID 175010642) is 4-butylpiperidine;isocyanic acid.
What is the SMILES notation for 4-butylpiperidine;isocyanic acid?
The canonical SMILES for 4-butylpiperidine;isocyanic acid is CCCCC1CCNCC1.N=C=O.N=C=O.
What is the InChIKey of 4-butylpiperidine;isocyanic acid?
The InChIKey is HGRTVMOWZMYDKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.2CHNO/c1-2-3-4-9-5-7-10-8-6-9;2*2-1-3/h9-10H,2-8H2,1H3;2*2H.
What are the key properties of 4-butylpiperidine;isocyanic acid?
4-butylpiperidine;isocyanic acid has a molecular weight of 227.31 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylpiperidine;isocyanic acid is sourced from PubChem (CID 175010642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).