(1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine

C9H15NO — CID 54552279

IUPAC(1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine
SMILESCOC1=CCC([C@H](C)N)=CC1
InChIInChI=1S/C9H15NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3,6-7H,4-5,10H2,1-2H3/t7-/m0/s1
InChIKeyZKSRGZDQMCNSIL-ZETCQYMHSA-N
MW153.22 g/mol
LogP1.58
Rot. Bonds2

About (1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine

(1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine (PubChem CID 54552279) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine
PubChem CID54552279
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine
SMILESCOC1=CCC([C@H](C)N)=CC1
InChIInChI=1S/C9H15NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3,6-7H,4-5,10H2,1-2H3/t7-/m0/s1
InChIKeyZKSRGZDQMCNSIL-ZETCQYMHSA-N
XLogP1.58
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.58
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 (1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine?
The IUPAC name of (1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine (CID 54552279) is (1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine.
What is the SMILES notation for (1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine?
The canonical SMILES for (1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine is COC1=CCC([C@H](C)N)=CC1.
What is the InChIKey of (1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine?
The InChIKey is ZKSRGZDQMCNSIL-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H15NO/c1-7(10)8-3-5-9(11-2)6-4-8/h3,6-7H,4-5,10H2,1-2H3/t7-/m0/s1.
What are the key properties of (1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine?
(1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine has a molecular weight of 153.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methoxycyclohexa-1,4-dien-1-yl)ethanamine is sourced from PubChem (CID 54552279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).