(1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine

C9H17N — CID 55287545

IUPAC(1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine
SMILESCN[C@@H]1C[C@H](C)C=C[C@@H]1C
InChIInChI=1S/C9H17N/c1-7-4-5-8(2)9(6-7)10-3/h4-5,7-10H,6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyXSXVQDZPOHIHOE-HRDYMLBCSA-N
MW139.24 g/mol
LogP1.81
Rot. Bonds1

About (1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine

(1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine (PubChem CID 55287545) has the molecular formula C9H17N and a molecular weight of 139.24 g/mol. Its IUPAC name is (1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine.

Molecular Properties

Compound Name(1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine
PubChem CID55287545
Molecular FormulaC9H17N
Molecular Weight139.24 g/mol
Exact Mass139.14
IUPAC Name(1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine
SMILESCN[C@@H]1C[C@H](C)C=C[C@@H]1C
InChIInChI=1S/C9H17N/c1-7-4-5-8(2)9(6-7)10-3/h4-5,7-10H,6H2,1-3H3/t7-,8+,9-/m1/s1
InChIKeyXSXVQDZPOHIHOE-HRDYMLBCSA-N
XLogP1.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.24
LogP ≤ 51.81
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 (1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine?
The IUPAC name of (1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine (CID 55287545) is (1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine.
What is the SMILES notation for (1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine?
The canonical SMILES for (1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine is CN[C@@H]1C[C@H](C)C=C[C@@H]1C.
What is the InChIKey of (1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine?
The InChIKey is XSXVQDZPOHIHOE-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H17N/c1-7-4-5-8(2)9(6-7)10-3/h4-5,7-10H,6H2,1-3H3/t7-,8+,9-/m1/s1.
What are the key properties of (1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine?
(1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine has a molecular weight of 139.24 g/mol, XLogP of 1.81, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S)-N,2,5-trimethylcyclohex-3-en-1-amine is sourced from PubChem (CID 55287545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).