4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane

C29H66N2O — CID 169214971

IUPAC4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane
SMILESCC.CC.CC.CCCCN(C)C1CCC(CC)CC1.CCCCOC1CCN(C)CC1
InChIInChI=1S/C13H27N.C10H21NO.3C2H6/c1-4-6-11-14(3)13-9-7-12(5-2)8-10-13;1-3-4-9-12-10-5-7-11(2)8-6-10;3*1-2/h12-13H,4-11H2,1-3H3;10H,3-9H2,1-2H3;3*1-2H3
InChIKeySMFJNAYNGQRYDM-UHFFFAOYSA-N
MW458.86 g/mol
LogP8.66
Rot. Bonds9

About 4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane

4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane (PubChem CID 169214971) has the molecular formula C29H66N2O and a molecular weight of 458.86 g/mol. Its IUPAC name is 4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane.

Molecular Properties

Compound Name4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane
PubChem CID169214971
Molecular FormulaC29H66N2O
Molecular Weight458.86 g/mol
Exact Mass458.52
IUPAC Name4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane
SMILESCC.CC.CC.CCCCN(C)C1CCC(CC)CC1.CCCCOC1CCN(C)CC1
InChIInChI=1S/C13H27N.C10H21NO.3C2H6/c1-4-6-11-14(3)13-9-7-12(5-2)8-10-13;1-3-4-9-12-10-5-7-11(2)8-6-10;3*1-2/h12-13H,4-11H2,1-3H3;10H,3-9H2,1-2H3;3*1-2H3
InChIKeySMFJNAYNGQRYDM-UHFFFAOYSA-N
XLogP8.66
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.86
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Ethylcyclohexyl)-2,6-dimethylmorpholine
CID 2845392
1-(4-Butoxycyclohexyl)-4-pentylpiperidine
CID 20268568
4-Butyl-1-(4-pentoxycyclohexyl)piperidine
CID 20268570
4-(4-Pentoxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 20268589
4-(4-Decoxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 20268597
1-(4-Butoxycyclohexyl)-4-butylpiperidine
CID 20268599
4-Butyl-1-(4-propoxycyclohexyl)piperidine
CID 20268605
4-(4-Butoxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 20268617
1-(4-Decoxycyclohexyl)-4-pentylpiperidine
CID 20268628
4-Pentyl-1-(4-propoxycyclohexyl)piperidine
CID 20268642
4-(4-Ethoxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 20268644
4-(4-Propoxypiperidin-1-yl)cyclohexane-1-carbonitrile
CID 20268651

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane?
The IUPAC name of 4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane (CID 169214971) is 4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane.
What is the SMILES notation for 4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane?
The canonical SMILES for 4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane is CC.CC.CC.CCCCN(C)C1CCC(CC)CC1.CCCCOC1CCN(C)CC1.
What is the InChIKey of 4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane?
The InChIKey is SMFJNAYNGQRYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N.C10H21NO.3C2H6/c1-4-6-11-14(3)13-9-7-12(5-2)8-10-13;1-3-4-9-12-10-5-7-11(2)8-6-10;3*1-2/h12-13H,4-11H2,1-3H3;10H,3-9H2,1-2H3;3*1-2H3.
What are the key properties of 4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane?
4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane has a molecular weight of 458.86 g/mol, XLogP of 8.66, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-1-methylpiperidine;N-butyl-4-ethyl-N-methylcyclohexan-1-amine;ethane is sourced from PubChem (CID 169214971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).