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

C12H21NO — CID 167001368

IUPACN-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1=CC(C)[C@@H](C)C=C1
InChIInChI=1S/C12H21NO/c1-10-4-5-12(8-11(10)2)9-13-6-7-14-3/h4-5,8,10-11,13H,6-7,9H2,1-3H3/t10-,11?/m0/s1
InChIKeyJGOQWUKTEIJQBI-VUWPPUDQSA-N
MW195.31 g/mol
LogP1.99
Rot. Bonds5

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

N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine (PubChem CID 167001368) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine
PubChem CID167001368
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC NameN-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine
SMILESCOCCNCC1=CC(C)[C@@H](C)C=C1
InChIInChI=1S/C12H21NO/c1-10-4-5-12(8-11(10)2)9-13-6-7-14-3/h4-5,8,10-11,13H,6-7,9H2,1-3H3/t10-,11?/m0/s1
InChIKeyJGOQWUKTEIJQBI-VUWPPUDQSA-N
XLogP1.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine (CID 167001368) is N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine is COCCNCC1=CC(C)[C@@H](C)C=C1.
What is the InChIKey of N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine?
The InChIKey is JGOQWUKTEIJQBI-VUWPPUDQSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-4-5-12(8-11(10)2)9-13-6-7-14-3/h4-5,8,10-11,13H,6-7,9H2,1-3H3/t10-,11?/m0/s1.
What are the key properties of N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine?
N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine has a molecular weight of 195.31 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4S)-3,4-dimethylcyclohexa-1,5-dien-1-yl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 167001368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).