3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine

C16H31NO — CID 55078150

IUPAC3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(OCC1CC=CCC1C)C(C)C
InChIInChI=1S/C16H31NO/c1-12(2)16(10-17-13(3)4)18-11-15-9-7-6-8-14(15)5/h6-7,12-17H,8-11H2,1-5H3
InChIKeyMXLLEUKRVJXWBL-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.63
Rot. Bonds7

About 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine

3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine (PubChem CID 55078150) has the molecular formula C16H31NO and a molecular weight of 253.43 g/mol. Its IUPAC name is 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine
PubChem CID55078150
Molecular FormulaC16H31NO
Molecular Weight253.43 g/mol
Exact Mass253.24
IUPAC Name3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCC(OCC1CC=CCC1C)C(C)C
InChIInChI=1S/C16H31NO/c1-12(2)16(10-17-13(3)4)18-11-15-9-7-6-8-14(15)5/h6-7,12-17H,8-11H2,1-5H3
InChIKeyMXLLEUKRVJXWBL-UHFFFAOYSA-N
XLogP3.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine?
The IUPAC name of 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine (CID 55078150) is 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine is CC(C)NCC(OCC1CC=CCC1C)C(C)C.
What is the InChIKey of 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine?
The InChIKey is MXLLEUKRVJXWBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO/c1-12(2)16(10-17-13(3)4)18-11-15-9-7-6-8-14(15)5/h6-7,12-17H,8-11H2,1-5H3.
What are the key properties of 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine?
3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine has a molecular weight of 253.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(6-methylcyclohex-3-en-1-yl)methoxy]-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 55078150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).