N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine

C16H27NO — CID 102649136

IUPACN-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCO1)C1C2CCCCC21
InChIInChI=1S/C16H27NO/c1-2-10-17-16(14-9-5-6-11-18-14)15-12-7-3-4-8-13(12)15/h9,12-13,15-17H,2-8,10-11H2,1H3
InChIKeyCJFDTERJWCIATR-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.49
Rot. Bonds5

About N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine

N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine (PubChem CID 102649136) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
PubChem CID102649136
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCO1)C1C2CCCCC21
InChIInChI=1S/C16H27NO/c1-2-10-17-16(14-9-5-6-11-18-14)15-12-7-3-4-8-13(12)15/h9,12-13,15-17H,2-8,10-11H2,1H3
InChIKeyCJFDTERJWCIATR-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?
The IUPAC name of N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine (CID 102649136) is N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?
The canonical SMILES for N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine is CCCNC(C1=CCCCO1)C1C2CCCCC21.
What is the InChIKey of N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?
The InChIKey is CJFDTERJWCIATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-10-17-16(14-9-5-6-11-18-14)15-12-7-3-4-8-13(12)15/h9,12-13,15-17H,2-8,10-11H2,1H3.
What are the key properties of N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?
N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-bicyclo[4.1.0]heptanyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine is sourced from PubChem (CID 102649136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).