[(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine

C14H18ClN — CID 10564081

IUPAC[(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine
SMILESNC[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN/c15-12-5-3-9(4-6-12)14-11-2-1-10(7-11)13(14)8-16/h3-6,10-11,13-14H,1-2,7-8,16H2/t10-,11+,13-,14-/m1/s1
InChIKeyJGDHOGCSEVVPRV-ZMJPVWNMSA-N
MW235.76 g/mol
LogP3.43
Rot. Bonds2

About [(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine

[(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine (PubChem CID 10564081) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine
PubChem CID10564081
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC Name[(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine
SMILESNC[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClN/c15-12-5-3-9(4-6-12)14-11-2-1-10(7-11)13(14)8-16/h3-6,10-11,13-14H,1-2,7-8,16H2/t10-,11+,13-,14-/m1/s1
InChIKeyJGDHOGCSEVVPRV-ZMJPVWNMSA-N
XLogP3.43
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine?
The IUPAC name of [(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine (CID 10564081) is [(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine.
What is the SMILES notation for [(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine?
The canonical SMILES for [(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine is NC[C@@H]1[C@@H]2CC[C@@H](C2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of [(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine?
The InChIKey is JGDHOGCSEVVPRV-ZMJPVWNMSA-N. The full InChI is InChI=1S/C14H18ClN/c15-12-5-3-9(4-6-12)14-11-2-1-10(7-11)13(14)8-16/h3-6,10-11,13-14H,1-2,7-8,16H2/t10-,11+,13-,14-/m1/s1.
What are the key properties of [(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine?
[(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine has a molecular weight of 235.76 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]heptanyl]methanamine is sourced from PubChem (CID 10564081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).