1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine

C16H35NO3 — CID 154980499

IUPAC1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine
SMILESCCC(COCC(C)OCCCC(C)CCOC)NC
InChIInChI=1S/C16H35NO3/c1-6-16(17-4)13-19-12-15(3)20-10-7-8-14(2)9-11-18-5/h14-17H,6-13H2,1-5H3
InChIKeyHUHMNOKTECCQRJ-UHFFFAOYSA-N
MW289.46 g/mol
LogP2.86
Rot. Bonds14

About 1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine

1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine (PubChem CID 154980499) has the molecular formula C16H35NO3 and a molecular weight of 289.46 g/mol. Its IUPAC name is 1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine.

Molecular Properties

Compound Name1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine
PubChem CID154980499
Molecular FormulaC16H35NO3
Molecular Weight289.46 g/mol
Exact Mass289.26
IUPAC Name1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine
SMILESCCC(COCC(C)OCCCC(C)CCOC)NC
InChIInChI=1S/C16H35NO3/c1-6-16(17-4)13-19-12-15(3)20-10-7-8-14(2)9-11-18-5/h14-17H,6-13H2,1-5H3
InChIKeyHUHMNOKTECCQRJ-UHFFFAOYSA-N
XLogP2.86
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.46
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine?
The IUPAC name of 1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine (CID 154980499) is 1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine.
What is the SMILES notation for 1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine?
The canonical SMILES for 1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine is CCC(COCC(C)OCCCC(C)CCOC)NC.
What is the InChIKey of 1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine?
The InChIKey is HUHMNOKTECCQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H35NO3/c1-6-16(17-4)13-19-12-15(3)20-10-7-8-14(2)9-11-18-5/h14-17H,6-13H2,1-5H3.
What are the key properties of 1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine?
1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine has a molecular weight of 289.46 g/mol, XLogP of 2.86, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methoxy-4-methylhexoxy)propoxy]-N-methylbutan-2-amine is sourced from PubChem (CID 154980499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).