2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine

C17H36N2O — CID 63468227

IUPAC2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine
SMILESCOCCCN(C)C1CCCCCCCCCCC1N
InChIInChI=1S/C17H36N2O/c1-19(14-11-15-20-2)17-13-10-8-6-4-3-5-7-9-12-16(17)18/h16-17H,3-15,18H2,1-2H3
InChIKeyVJVPZPPXYPZRBM-UHFFFAOYSA-N
MW284.49 g/mol
LogP3.57
Rot. Bonds5

About 2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine

2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine (PubChem CID 63468227) has the molecular formula C17H36N2O and a molecular weight of 284.49 g/mol. Its IUPAC name is 2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine.

Molecular Properties

Compound Name2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine
PubChem CID63468227
Molecular FormulaC17H36N2O
Molecular Weight284.49 g/mol
Exact Mass284.28
IUPAC Name2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine
SMILESCOCCCN(C)C1CCCCCCCCCCC1N
InChIInChI=1S/C17H36N2O/c1-19(14-11-15-20-2)17-13-10-8-6-4-3-5-7-9-12-16(17)18/h16-17H,3-15,18H2,1-2H3
InChIKeyVJVPZPPXYPZRBM-UHFFFAOYSA-N
XLogP3.57
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.49
LogP ≤ 53.57
H-Bond Donors ≤ 51
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 2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine?
The IUPAC name of 2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine (CID 63468227) is 2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine.
What is the SMILES notation for 2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine?
The canonical SMILES for 2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine is COCCCN(C)C1CCCCCCCCCCC1N.
What is the InChIKey of 2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine?
The InChIKey is VJVPZPPXYPZRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O/c1-19(14-11-15-20-2)17-13-10-8-6-4-3-5-7-9-12-16(17)18/h16-17H,3-15,18H2,1-2H3.
What are the key properties of 2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine?
2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine has a molecular weight of 284.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methoxypropyl)-2-N-methylcyclododecane-1,2-diamine is sourced from PubChem (CID 63468227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).