(1S)-1-cyclohexa-1,4-dien-1-ylethanamine

C8H13N — CID 59106002

IUPAC(1S)-1-cyclohexa-1,4-dien-1-ylethanamine
SMILESC[C@H](N)C1=CCC=CC1
InChIInChI=1S/C8H13N/c1-7(9)8-5-3-2-4-6-8/h2-3,6-7H,4-5,9H2,1H3/t7-/m0/s1
InChIKeyCOSBCRCBZFMQQX-ZETCQYMHSA-N
MW123.20 g/mol
LogP1.61
Rot. Bonds1

About (1S)-1-cyclohexa-1,4-dien-1-ylethanamine

(1S)-1-cyclohexa-1,4-dien-1-ylethanamine (PubChem CID 59106002) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (1S)-1-cyclohexa-1,4-dien-1-ylethanamine.

Molecular Properties

Compound Name(1S)-1-cyclohexa-1,4-dien-1-ylethanamine
PubChem CID59106002
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(1S)-1-cyclohexa-1,4-dien-1-ylethanamine
SMILESC[C@H](N)C1=CCC=CC1
InChIInChI=1S/C8H13N/c1-7(9)8-5-3-2-4-6-8/h2-3,6-7H,4-5,9H2,1H3/t7-/m0/s1
InChIKeyCOSBCRCBZFMQQX-ZETCQYMHSA-N
XLogP1.61
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-cyclohexa-1,4-dien-1-ylethanamine?
The IUPAC name of (1S)-1-cyclohexa-1,4-dien-1-ylethanamine (CID 59106002) is (1S)-1-cyclohexa-1,4-dien-1-ylethanamine.
What is the SMILES notation for (1S)-1-cyclohexa-1,4-dien-1-ylethanamine?
The canonical SMILES for (1S)-1-cyclohexa-1,4-dien-1-ylethanamine is C[C@H](N)C1=CCC=CC1.
What is the InChIKey of (1S)-1-cyclohexa-1,4-dien-1-ylethanamine?
The InChIKey is COSBCRCBZFMQQX-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13N/c1-7(9)8-5-3-2-4-6-8/h2-3,6-7H,4-5,9H2,1H3/t7-/m0/s1.
What are the key properties of (1S)-1-cyclohexa-1,4-dien-1-ylethanamine?
(1S)-1-cyclohexa-1,4-dien-1-ylethanamine has a molecular weight of 123.20 g/mol, XLogP of 1.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-cyclohexa-1,4-dien-1-ylethanamine is sourced from PubChem (CID 59106002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).