N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine

C13H28N2O — CID 60694368

IUPACN'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine
SMILESCC(C)(C)NCCCNCC1CCCCO1
InChIInChI=1S/C13H28N2O/c1-13(2,3)15-9-6-8-14-11-12-7-4-5-10-16-12/h12,14-15H,4-11H2,1-3H3
InChIKeyPUAKUWWIYLRLPY-UHFFFAOYSA-N
MW228.38 g/mol
LogP1.92
Rot. Bonds6

About N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine

N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine (PubChem CID 60694368) has the molecular formula C13H28N2O and a molecular weight of 228.38 g/mol. Its IUPAC name is N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine
PubChem CID60694368
Molecular FormulaC13H28N2O
Molecular Weight228.38 g/mol
Exact Mass228.22
IUPAC NameN'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine
SMILESCC(C)(C)NCCCNCC1CCCCO1
InChIInChI=1S/C13H28N2O/c1-13(2,3)15-9-6-8-14-11-12-7-4-5-10-16-12/h12,14-15H,4-11H2,1-3H3
InChIKeyPUAKUWWIYLRLPY-UHFFFAOYSA-N
XLogP1.92
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.38
LogP ≤ 51.92
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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Related Compounds

N'-tert-butyl-N-[[(2R)-oxolan-2-yl]methyl]propane-1,3-diamine
CID 104856051
N-ethyl-N'-(oxan-2-ylmethyl)propane-1,3-diamine
CID 62834649
N'-tert-butyl-N-[[(2S)-oxolan-2-yl]methyl]ethane-1,2-diamine
CID 104855994
4-bromo-N-(oxan-2-ylmethyl)butan-1-amine
CID 106844706
N-(oxan-2-ylmethyl)propan-1-amine
CID 13288217
3-cyclopentyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 60985345
5-methyl-N-(oxan-2-ylmethyl)hexan-1-amine
CID 115325674
3-ethoxy-N-(oxan-2-ylmethyl)propan-1-amine
CID 43403648
3-cyclohexyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 60985486
3-butoxy-N-(oxan-2-ylmethyl)propan-1-amine
CID 115574364
3-cyclopropyl-N-(oxolan-2-ylmethyl)propan-1-amine
CID 102551342
3,3,3-trifluoro-N-(oxan-2-ylmethyl)propan-1-amine
CID 63226004

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine (CID 60694368) is N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine is CC(C)(C)NCCCNCC1CCCCO1.
What is the InChIKey of N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine?
The InChIKey is PUAKUWWIYLRLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28N2O/c1-13(2,3)15-9-6-8-14-11-12-7-4-5-10-16-12/h12,14-15H,4-11H2,1-3H3.
What are the key properties of N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine?
N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine has a molecular weight of 228.38 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N-(oxan-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 60694368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).