4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine

C16H29NO — CID 70790884

IUPAC4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine
SMILESCOC1C=C(CCC(C)(C)CN(C)C)C=CC1C
InChIInChI=1S/C16H29NO/c1-13-7-8-14(11-15(13)18-6)9-10-16(2,3)12-17(4)5/h7-8,11,13,15H,9-10,12H2,1-6H3
InChIKeyGTEOEDPQTAKUKV-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.50
Rot. Bonds6

About 4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine

4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine (PubChem CID 70790884) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine.

Molecular Properties

Compound Name4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine
PubChem CID70790884
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine
SMILESCOC1C=C(CCC(C)(C)CN(C)C)C=CC1C
InChIInChI=1S/C16H29NO/c1-13-7-8-14(11-15(13)18-6)9-10-16(2,3)12-17(4)5/h7-8,11,13,15H,9-10,12H2,1-6H3
InChIKeyGTEOEDPQTAKUKV-UHFFFAOYSA-N
XLogP3.50
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine?
The IUPAC name of 4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine (CID 70790884) is 4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine.
What is the SMILES notation for 4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine?
The canonical SMILES for 4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine is COC1C=C(CCC(C)(C)CN(C)C)C=CC1C.
What is the InChIKey of 4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine?
The InChIKey is GTEOEDPQTAKUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-13-7-8-14(11-15(13)18-6)9-10-16(2,3)12-17(4)5/h7-8,11,13,15H,9-10,12H2,1-6H3.
What are the key properties of 4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine?
4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine has a molecular weight of 251.41 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxy-4-methylcyclohexa-1,5-dien-1-yl)-N,N,2,2-tetramethylbutan-1-amine is sourced from PubChem (CID 70790884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).