N'-(oxolan-3-ylmethyl)butane-1,4-diamine

C9H20N2O — CID 60895251

IUPACN'-(oxolan-3-ylmethyl)butane-1,4-diamine
SMILESNCCCCNCC1CCOC1
InChIInChI=1S/C9H20N2O/c10-4-1-2-5-11-7-9-3-6-12-8-9/h9,11H,1-8,10H2
InChIKeyKQUVBTRBRDUJAB-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.35
Rot. Bonds6

About N'-(oxolan-3-ylmethyl)butane-1,4-diamine

N'-(oxolan-3-ylmethyl)butane-1,4-diamine (PubChem CID 60895251) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is N'-(oxolan-3-ylmethyl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(oxolan-3-ylmethyl)butane-1,4-diamine
PubChem CID60895251
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC NameN'-(oxolan-3-ylmethyl)butane-1,4-diamine
SMILESNCCCCNCC1CCOC1
InChIInChI=1S/C9H20N2O/c10-4-1-2-5-11-7-9-3-6-12-8-9/h9,11H,1-8,10H2
InChIKeyKQUVBTRBRDUJAB-UHFFFAOYSA-N
XLogP0.35
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.35
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'-(oxolan-3-ylmethyl)butane-1,4-diamine?
The IUPAC name of N'-(oxolan-3-ylmethyl)butane-1,4-diamine (CID 60895251) is N'-(oxolan-3-ylmethyl)butane-1,4-diamine.
What is the SMILES notation for N'-(oxolan-3-ylmethyl)butane-1,4-diamine?
The canonical SMILES for N'-(oxolan-3-ylmethyl)butane-1,4-diamine is NCCCCNCC1CCOC1.
What is the InChIKey of N'-(oxolan-3-ylmethyl)butane-1,4-diamine?
The InChIKey is KQUVBTRBRDUJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c10-4-1-2-5-11-7-9-3-6-12-8-9/h9,11H,1-8,10H2.
What are the key properties of N'-(oxolan-3-ylmethyl)butane-1,4-diamine?
N'-(oxolan-3-ylmethyl)butane-1,4-diamine has a molecular weight of 172.27 g/mol, XLogP of 0.35, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(oxolan-3-ylmethyl)butane-1,4-diamine is sourced from PubChem (CID 60895251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).