N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine

C13H30N2O — CID 88519012

IUPACN'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine
SMILESCC(C)(C)CCOCC(C)(C)NCCCN
InChIInChI=1S/C13H30N2O/c1-12(2,3)7-10-16-11-13(4,5)15-9-6-8-14/h15H,6-11,14H2,1-5H3
InChIKeyQGGGBIUETNBJSZ-UHFFFAOYSA-N
MW230.40 g/mol
LogP2.16
Rot. Bonds8

About N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine

N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine (PubChem CID 88519012) has the molecular formula C13H30N2O and a molecular weight of 230.40 g/mol. Its IUPAC name is N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine.

Molecular Properties

Compound NameN'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine
PubChem CID88519012
Molecular FormulaC13H30N2O
Molecular Weight230.40 g/mol
Exact Mass230.24
IUPAC NameN'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine
SMILESCC(C)(C)CCOCC(C)(C)NCCCN
InChIInChI=1S/C13H30N2O/c1-12(2,3)7-10-16-11-13(4,5)15-9-6-8-14/h15H,6-11,14H2,1-5H3
InChIKeyQGGGBIUETNBJSZ-UHFFFAOYSA-N
XLogP2.16
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.40
LogP ≤ 52.16
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 N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine?
The IUPAC name of N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine (CID 88519012) is N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine.
What is the SMILES notation for N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine?
The canonical SMILES for N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine is CC(C)(C)CCOCC(C)(C)NCCCN.
What is the InChIKey of N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine?
The InChIKey is QGGGBIUETNBJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H30N2O/c1-12(2,3)7-10-16-11-13(4,5)15-9-6-8-14/h15H,6-11,14H2,1-5H3.
What are the key properties of N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine?
N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine has a molecular weight of 230.40 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3,3-dimethylbutoxy)-2-methylpropan-2-yl]propane-1,3-diamine is sourced from PubChem (CID 88519012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).