(1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen

C7H16N2 — CID 142330140

IUPAC(1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen
SMILESCC1=CC[C@H](N)[C@@H](N)C1.[H][H]
InChIInChI=1S/C7H14N2.H2/c1-5-2-3-6(8)7(9)4-5;/h2,6-7H,3-4,8-9H2,1H3;1H/t6-,7-;/m0./s1
InChIKeyJHJBFKFUERATAN-LEUCUCNGSA-N
MW128.22 g/mol
LogP0.63
Rot. Bonds

About (1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen

(1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen (PubChem CID 142330140) has the molecular formula C7H16N2 and a molecular weight of 128.22 g/mol. Its IUPAC name is (1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen.

Molecular Properties

Compound Name(1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen
PubChem CID142330140
Molecular FormulaC7H16N2
Molecular Weight128.22 g/mol
Exact Mass128.13
IUPAC Name(1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen
SMILESCC1=CC[C@H](N)[C@@H](N)C1.[H][H]
InChIInChI=1S/C7H14N2.H2/c1-5-2-3-6(8)7(9)4-5;/h2,6-7H,3-4,8-9H2,1H3;1H/t6-,7-;/m0./s1
InChIKeyJHJBFKFUERATAN-LEUCUCNGSA-N
XLogP0.63
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.22
LogP ≤ 50.63
H-Bond Donors ≤ 52
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,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen?
The IUPAC name of (1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen (CID 142330140) is (1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen.
What is the SMILES notation for (1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen?
The canonical SMILES for (1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen is CC1=CC[C@H](N)[C@@H](N)C1.[H][H].
What is the InChIKey of (1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen?
The InChIKey is JHJBFKFUERATAN-LEUCUCNGSA-N. The full InChI is InChI=1S/C7H14N2.H2/c1-5-2-3-6(8)7(9)4-5;/h2,6-7H,3-4,8-9H2,1H3;1H/t6-,7-;/m0./s1.
What are the key properties of (1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen?
(1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen has a molecular weight of 128.22 g/mol, XLogP of 0.63, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-4-methylcyclohex-4-ene-1,2-diamine;molecular hydrogen is sourced from PubChem (CID 142330140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).