4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen

C16H37NO — CID 163400953

IUPAC4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen
SMILESCCC(C)CCCCOCCCCNCC(C)C.[H][H]
InChIInChI=1S/C16H35NO.H2/c1-5-16(4)10-6-8-12-18-13-9-7-11-17-14-15(2)3;/h15-17H,5-14H2,1-4H3;1H
InChIKeyWGMVCKJSYHFXQQ-UHFFFAOYSA-N
MW259.48 g/mol
LogP4.49
Rot. Bonds13

About 4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen

4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen (PubChem CID 163400953) has the molecular formula C16H37NO and a molecular weight of 259.48 g/mol. Its IUPAC name is 4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen.

Molecular Properties

Compound Name4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen
PubChem CID163400953
Molecular FormulaC16H37NO
Molecular Weight259.48 g/mol
Exact Mass259.29
IUPAC Name4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen
SMILESCCC(C)CCCCOCCCCNCC(C)C.[H][H]
InChIInChI=1S/C16H35NO.H2/c1-5-16(4)10-6-8-12-18-13-9-7-11-17-14-15(2)3;/h15-17H,5-14H2,1-4H3;1H
InChIKeyWGMVCKJSYHFXQQ-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen?
The IUPAC name of 4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen (CID 163400953) is 4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen.
What is the SMILES notation for 4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen?
The canonical SMILES for 4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen is CCC(C)CCCCOCCCCNCC(C)C.[H][H].
What is the InChIKey of 4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen?
The InChIKey is WGMVCKJSYHFXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO.H2/c1-5-16(4)10-6-8-12-18-13-9-7-11-17-14-15(2)3;/h15-17H,5-14H2,1-4H3;1H.
What are the key properties of 4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen?
4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen has a molecular weight of 259.48 g/mol, XLogP of 4.49, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylheptoxy)-N-(2-methylpropyl)butan-1-amine;molecular hydrogen is sourced from PubChem (CID 163400953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).