2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine

C9H15N — CID 89017285

IUPAC2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine
SMILESC[C@@H]1C=C(CCN)C=CC1
InChIInChI=1S/C9H15N/c1-8-3-2-4-9(7-8)5-6-10/h2,4,7-8H,3,5-6,10H2,1H3/t8-/m0/s1
InChIKeyNSHBYDBIWIACTP-QMMMGPOBSA-N
MW137.23 g/mol
LogP1.86
Rot. Bonds2

About 2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine

2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine (PubChem CID 89017285) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine.

Molecular Properties

Compound Name2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine
PubChem CID89017285
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine
SMILESC[C@@H]1C=C(CCN)C=CC1
InChIInChI=1S/C9H15N/c1-8-3-2-4-9(7-8)5-6-10/h2,4,7-8H,3,5-6,10H2,1H3/t8-/m0/s1
InChIKeyNSHBYDBIWIACTP-QMMMGPOBSA-N
XLogP1.86
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine?
The IUPAC name of 2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine (CID 89017285) is 2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine.
What is the SMILES notation for 2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine?
The canonical SMILES for 2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine is C[C@@H]1C=C(CCN)C=CC1.
What is the InChIKey of 2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine?
The InChIKey is NSHBYDBIWIACTP-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H15N/c1-8-3-2-4-9(7-8)5-6-10/h2,4,7-8H,3,5-6,10H2,1H3/t8-/m0/s1.
What are the key properties of 2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine?
2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine has a molecular weight of 137.23 g/mol, XLogP of 1.86, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-methylcyclohexa-1,5-dien-1-yl]ethanamine is sourced from PubChem (CID 89017285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).