[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine

C8H13N — CID 66996847

IUPAC[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine
SMILESC[C@@]1(CN)C=CC=CC1
InChIInChI=1S/C8H13N/c1-8(7-9)5-3-2-4-6-8/h2-5H,6-7,9H2,1H3/t8-/m1/s1
InChIKeyHYSOPXHRAHXSFM-MRVPVSSYSA-N
MW123.20 g/mol
LogP1.47
Rot. Bonds1

About [(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine

[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine (PubChem CID 66996847) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is [(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine.

Molecular Properties

Compound Name[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine
PubChem CID66996847
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine
SMILESC[C@@]1(CN)C=CC=CC1
InChIInChI=1S/C8H13N/c1-8(7-9)5-3-2-4-6-8/h2-5H,6-7,9H2,1H3/t8-/m1/s1
InChIKeyHYSOPXHRAHXSFM-MRVPVSSYSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 56924128
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CID 89270262
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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine?
The IUPAC name of [(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine (CID 66996847) is [(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine.
What is the SMILES notation for [(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine?
The canonical SMILES for [(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine is C[C@@]1(CN)C=CC=CC1.
What is the InChIKey of [(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine?
The InChIKey is HYSOPXHRAHXSFM-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H13N/c1-8(7-9)5-3-2-4-6-8/h2-5H,6-7,9H2,1H3/t8-/m1/s1.
What are the key properties of [(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine?
[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine has a molecular weight of 123.20 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-methylcyclohexa-2,4-dien-1-yl]methanamine is sourced from PubChem (CID 66996847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).