(4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine

C13H24N2O — CID 70974521

IUPAC(4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine
SMILESCOCCCCCN[C@]1(C)C=CC(N)=CC1
InChIInChI=1S/C13H24N2O/c1-13(8-6-12(14)7-9-13)15-10-4-3-5-11-16-2/h6-8,15H,3-5,9-11,14H2,1-2H3/t13-/m1/s1
InChIKeyIOJQMIUMNWDHCG-CYBMUJFWSA-N
MW224.35 g/mol
LogP1.95
Rot. Bonds7

About (4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine

(4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine (PubChem CID 70974521) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name(4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine
PubChem CID70974521
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine
SMILESCOCCCCCN[C@]1(C)C=CC(N)=CC1
InChIInChI=1S/C13H24N2O/c1-13(8-6-12(14)7-9-13)15-10-4-3-5-11-16-2/h6-8,15H,3-5,9-11,14H2,1-2H3/t13-/m1/s1
InChIKeyIOJQMIUMNWDHCG-CYBMUJFWSA-N
XLogP1.95
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of (4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine (CID 70974521) is (4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for (4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for (4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine is COCCCCCN[C@]1(C)C=CC(N)=CC1.
What is the InChIKey of (4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine?
The InChIKey is IOJQMIUMNWDHCG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H24N2O/c1-13(8-6-12(14)7-9-13)15-10-4-3-5-11-16-2/h6-8,15H,3-5,9-11,14H2,1-2H3/t13-/m1/s1.
What are the key properties of (4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine?
(4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine has a molecular weight of 224.35 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-N-(5-methoxypentyl)-4-methylcyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 70974521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).