(2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine

C16H31NO — CID 90676161

IUPAC(2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCOC(C)(C)C
InChIInChI=1S/C16H31NO/c1-14(2)8-7-9-15(3)10-11-17-12-13-18-16(4,5)6/h8,10,17H,7,9,11-13H2,1-6H3/b15-10+
InChIKeyXXEBBQISRIDXFH-XNTDXEJSSA-N
MW253.43 g/mol
LogP4.08
Rot. Bonds8

About (2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine

(2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine (PubChem CID 90676161) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine
PubChem CID90676161
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name(2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine
SMILESCC(C)=CCC/C(C)=C/CNCCOC(C)(C)C
InChIInChI=1S/C16H31NO/c1-14(2)8-7-9-15(3)10-11-17-12-13-18-16(4,5)6/h8,10,17H,7,9,11-13H2,1-6H3/b15-10+
InChIKeyXXEBBQISRIDXFH-XNTDXEJSSA-N
XLogP4.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine?
The IUPAC name of (2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine (CID 90676161) is (2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine.
What is the SMILES notation for (2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine?
The canonical SMILES for (2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine is CC(C)=CCC/C(C)=C/CNCCOC(C)(C)C.
What is the InChIKey of (2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine?
The InChIKey is XXEBBQISRIDXFH-XNTDXEJSSA-N. The full InChI is InChI=1S/C16H31NO/c1-14(2)8-7-9-15(3)10-11-17-12-13-18-16(4,5)6/h8,10,17H,7,9,11-13H2,1-6H3/b15-10+.
What are the key properties of (2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine?
(2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine has a molecular weight of 253.43 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]octa-2,6-dien-1-amine is sourced from PubChem (CID 90676161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).