2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine

C11H19NO — CID 167000951

IUPAC2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine
SMILESCNCCOC1=C[C@@H](C)[C@@H](C)C=C1
InChIInChI=1S/C11H19NO/c1-9-4-5-11(8-10(9)2)13-7-6-12-3/h4-5,8-10,12H,6-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyJFCBYHMUGXRWJK-VHSXEESVSA-N
MW181.28 g/mol
LogP1.95
Rot. Bonds4

About 2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine

2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine (PubChem CID 167000951) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine.

Molecular Properties

Compound Name2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine
PubChem CID167000951
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine
SMILESCNCCOC1=C[C@@H](C)[C@@H](C)C=C1
InChIInChI=1S/C11H19NO/c1-9-4-5-11(8-10(9)2)13-7-6-12-3/h4-5,8-10,12H,6-7H2,1-3H3/t9-,10+/m0/s1
InChIKeyJFCBYHMUGXRWJK-VHSXEESVSA-N
XLogP1.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.95
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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Related Compounds

N-[2-(5-fluoro-4-methylcyclohexa-1,5-dien-1-yl)oxyethyl]-2-(iodomethoxy)ethanamine
CID 130243306
2-[(3S,4S)-2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N,N-dimethylethanamine
CID 164736921
2-(2-fluoro-3,4-dimethylcyclohexa-1,5-dien-1-yl)oxy-N,N-dimethylethanamine
CID 166648988
(3a,7a-Dihydrobenzofuran-2-ylmethyl)methylamine
CID 57185316
4-[2-(Methylamino)ethoxy]cyclohexa-2,4-dien-1-amine
CID 68200157
5-[(Z)-3-methylbut-1-enyl]-6-[(Z)-prop-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 70330097
1-(3-methoxycyclohexa-2,4-dien-1-yl)-N-methylmethanamine
CID 88997268
6-ethenyl-5-[(Z)-3-methylbut-1-enyl]-3,4-dihydro-2H-1,4-oxazine
CID 89334732
2-[1-(2-methoxycyclohexa-1,5-dien-1-yl)ethoxy]-N-methylethanamine
CID 89688709
N-methyl-2-(4-methylcyclohexa-2,4-dien-1-yl)oxyethanamine
CID 123439096
N-methyl-2-(5-methylcyclohexa-1,5-dien-1-yl)oxyethanamine
CID 123770200
2-[(1S)-cyclohexa-2,4-dien-1-yl]oxy-N-methylethanamine
CID 132159304

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine?
The IUPAC name of 2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine (CID 167000951) is 2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine.
What is the SMILES notation for 2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine?
The canonical SMILES for 2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine is CNCCOC1=C[C@@H](C)[C@@H](C)C=C1.
What is the InChIKey of 2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine?
The InChIKey is JFCBYHMUGXRWJK-VHSXEESVSA-N. The full InChI is InChI=1S/C11H19NO/c1-9-4-5-11(8-10(9)2)13-7-6-12-3/h4-5,8-10,12H,6-7H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of 2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine?
2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine has a molecular weight of 181.28 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]oxy-N-methylethanamine is sourced from PubChem (CID 167000951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).