N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine

C9H18N2O — CID 143974244

IUPACN'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine
SMILESNCCCNCC1C=CCCO1
InChIInChI=1S/C9H18N2O/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1,4,9,11H,2-3,5-8,10H2
InChIKeyMTWMJOXXMSYIKN-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.27
Rot. Bonds5

About N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine

N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine (PubChem CID 143974244) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine
PubChem CID143974244
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC NameN'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine
SMILESNCCCNCC1C=CCCO1
InChIInChI=1S/C9H18N2O/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1,4,9,11H,2-3,5-8,10H2
InChIKeyMTWMJOXXMSYIKN-UHFFFAOYSA-N
XLogP0.27
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-But-1-enyl-2-methylmorpholine
CID 68590215
2-Pent-1-enylmorpholine
CID 68590333
2-But-1-enylmorpholine
CID 68590433
2-Prop-1-enylmorpholine
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Frequently Asked Questions

What is the IUPAC name of N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine (CID 143974244) is N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine is NCCCNCC1C=CCCO1.
What is the InChIKey of N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine?
The InChIKey is MTWMJOXXMSYIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c10-5-3-6-11-8-9-4-1-2-7-12-9/h1,4,9,11H,2-3,5-8,10H2.
What are the key properties of N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine?
N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine has a molecular weight of 170.26 g/mol, XLogP of 0.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3,6-dihydro-2H-pyran-6-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 143974244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).