2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride

C11H21Cl2N — CID 70620543

IUPAC2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride
SMILESCC1(C)[C@H]2CC[C@]1(CCN)[C@H](Cl)C2.Cl
InChIInChI=1S/C11H20ClN.ClH/c1-10(2)8-3-4-11(10,5-6-13)9(12)7-8;/h8-9H,3-7,13H2,1-2H3;1H/t8-,9+,11-;/m0./s1
InChIKeySMVYLFJSJNRYJH-GSTSRXQZSA-N
MW238.20 g/mol
LogP3.19
Rot. Bonds2

About 2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride

2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride (PubChem CID 70620543) has the molecular formula C11H21Cl2N and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride
PubChem CID70620543
Molecular FormulaC11H21Cl2N
Molecular Weight238.20 g/mol
Exact Mass237.11
IUPAC Name2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride
SMILESCC1(C)[C@H]2CC[C@]1(CCN)[C@H](Cl)C2.Cl
InChIInChI=1S/C11H20ClN.ClH/c1-10(2)8-3-4-11(10,5-6-13)9(12)7-8;/h8-9H,3-7,13H2,1-2H3;1H/t8-,9+,11-;/m0./s1
InChIKeySMVYLFJSJNRYJH-GSTSRXQZSA-N
XLogP3.19
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride?
The IUPAC name of 2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride (CID 70620543) is 2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride?
The canonical SMILES for 2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride is CC1(C)[C@H]2CC[C@]1(CCN)[C@H](Cl)C2.Cl.
What is the InChIKey of 2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride?
The InChIKey is SMVYLFJSJNRYJH-GSTSRXQZSA-N. The full InChI is InChI=1S/C11H20ClN.ClH/c1-10(2)8-3-4-11(10,5-6-13)9(12)7-8;/h8-9H,3-7,13H2,1-2H3;1H/t8-,9+,11-;/m0./s1.
What are the key properties of 2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride?
2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride has a molecular weight of 238.20 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,4S)-2-chloro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]ethanamine;hydrochloride is sourced from PubChem (CID 70620543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).