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

C16H27N — CID 63504498

IUPACN-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)C1CC2CCC1C2
InChIInChI=1S/C16H27N/c1-2-17-16(13-6-4-3-5-7-13)15-11-12-8-9-14(15)10-12/h6,12,14-17H,2-5,7-11H2,1H3
InChIKeyYIHNUKLAJXLZOS-UHFFFAOYSA-N
MW233.40 g/mol
LogP3.90
Rot. Bonds4

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

N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine (PubChem CID 63504498) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine
PubChem CID63504498
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC NameN-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine
SMILESCCNC(C1=CCCCC1)C1CC2CCC1C2
InChIInChI=1S/C16H27N/c1-2-17-16(13-6-4-3-5-7-13)15-11-12-8-9-14(15)10-12/h6,12,14-17H,2-5,7-11H2,1H3
InChIKeyYIHNUKLAJXLZOS-UHFFFAOYSA-N
XLogP3.90
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.40
LogP ≤ 53.90
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]ethanamine?
The IUPAC name of N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine (CID 63504498) is N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine.
What is the SMILES notation for N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine?
The canonical SMILES for N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine is CCNC(C1=CCCCC1)C1CC2CCC1C2.
What is the InChIKey of N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine?
The InChIKey is YIHNUKLAJXLZOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N/c1-2-17-16(13-6-4-3-5-7-13)15-11-12-8-9-14(15)10-12/h6,12,14-17H,2-5,7-11H2,1H3.
What are the key properties of N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine?
N-[2-bicyclo[2.2.1]heptanyl(cyclohexen-1-yl)methyl]ethanamine has a molecular weight of 233.40 g/mol, XLogP of 3.90, 4 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]ethanamine is sourced from PubChem (CID 63504498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).