[4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine

C14H18ClNO — CID 117052546

IUPAC[4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine
SMILESNCc1ccc(OC2CC3CCC2C3)c(Cl)c1
InChIInChI=1S/C14H18ClNO/c15-12-6-10(8-16)2-4-13(12)17-14-7-9-1-3-11(14)5-9/h2,4,6,9,11,14H,1,3,5,7-8,16H2
InChIKeyNKHKBZJCFNIYTJ-UHFFFAOYSA-N
MW251.76 g/mol
LogP3.37
Rot. Bonds3

About [4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine

[4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine (PubChem CID 117052546) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is [4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine.

Molecular Properties

Compound Name[4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine
PubChem CID117052546
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name[4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine
SMILESNCc1ccc(OC2CC3CCC2C3)c(Cl)c1
InChIInChI=1S/C14H18ClNO/c15-12-6-10(8-16)2-4-13(12)17-14-7-9-1-3-11(14)5-9/h2,4,6,9,11,14H,1,3,5,7-8,16H2
InChIKeyNKHKBZJCFNIYTJ-UHFFFAOYSA-N
XLogP3.37
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine?
The IUPAC name of [4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine (CID 117052546) is [4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine.
What is the SMILES notation for [4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine?
The canonical SMILES for [4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine is NCc1ccc(OC2CC3CCC2C3)c(Cl)c1.
What is the InChIKey of [4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine?
The InChIKey is NKHKBZJCFNIYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c15-12-6-10(8-16)2-4-13(12)17-14-7-9-1-3-11(14)5-9/h2,4,6,9,11,14H,1,3,5,7-8,16H2.
What are the key properties of [4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine?
[4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine has a molecular weight of 251.76 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bicyclo[2.2.1]heptanyloxy)-3-chlorophenyl]methanamine is sourced from PubChem (CID 117052546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).