N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine

C17H29N — CID 63506623

IUPACN-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1CC2CCC1C2
InChIInChI=1S/C17H29N/c1-2-10-18-17(14-6-4-3-5-7-14)16-12-13-8-9-15(16)11-13/h6,13,15-18H,2-5,7-12H2,1H3
InChIKeyNGIZLTGJMXKRLL-UHFFFAOYSA-N
MW247.43 g/mol
LogP4.29
Rot. Bonds5

About N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine

N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine (PubChem CID 63506623) has the molecular formula C17H29N and a molecular weight of 247.43 g/mol. Its IUPAC name is N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine
PubChem CID63506623
Molecular FormulaC17H29N
Molecular Weight247.43 g/mol
Exact Mass247.23
IUPAC NameN-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine
SMILESCCCNC(C1=CCCCC1)C1CC2CCC1C2
InChIInChI=1S/C17H29N/c1-2-10-18-17(14-6-4-3-5-7-14)16-12-13-8-9-15(16)11-13/h6,13,15-18H,2-5,7-12H2,1H3
InChIKeyNGIZLTGJMXKRLL-UHFFFAOYSA-N
XLogP4.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.43
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine?
The IUPAC name of N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine (CID 63506623) is N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine?
The canonical SMILES for N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine is CCCNC(C1=CCCCC1)C1CC2CCC1C2.
What is the InChIKey of N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine?
The InChIKey is NGIZLTGJMXKRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N/c1-2-10-18-17(14-6-4-3-5-7-14)16-12-13-8-9-15(16)11-13/h6,13,15-18H,2-5,7-12H2,1H3.
What are the key properties of N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine?
N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine has a molecular weight of 247.43 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]propan-1-amine is sourced from PubChem (CID 63506623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).