(1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride

C17H23Cl2N — CID 54601333

IUPAC(1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride
SMILESCl.ClCCN1C[C@H]2[C@H]3CC[C@H](C3)[C@@]2(c2ccccc2)C1
InChIInChI=1S/C17H22ClN.ClH/c18-8-9-19-11-16-13-6-7-15(10-13)17(16,12-19)14-4-2-1-3-5-14;/h1-5,13,15-16H,6-12H2;1H/t13-,15+,16-,17-;/m0./s1
InChIKeyDOLHQQJMUDGYSN-MYBLIBQASA-N
MW312.28 g/mol
LogP3.95
Rot. Bonds3

About (1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride

(1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride (PubChem CID 54601333) has the molecular formula C17H23Cl2N and a molecular weight of 312.28 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride
PubChem CID54601333
Molecular FormulaC17H23Cl2N
Molecular Weight312.28 g/mol
Exact Mass311.12
IUPAC Name(1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride
SMILESCl.ClCCN1C[C@H]2[C@H]3CC[C@H](C3)[C@@]2(c2ccccc2)C1
InChIInChI=1S/C17H22ClN.ClH/c18-8-9-19-11-16-13-6-7-15(10-13)17(16,12-19)14-4-2-1-3-5-14;/h1-5,13,15-16H,6-12H2;1H/t13-,15+,16-,17-;/m0./s1
InChIKeyDOLHQQJMUDGYSN-MYBLIBQASA-N
XLogP3.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.28
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-benzyl-1-phenyl-3-azabicyclo[3.1.0]hexan-6-yl)methanol
CID 156779773
1-(2-chloroethyl)-3-phenylpyrrolidine
CID 62133780
1-(2-chloroethyl)-4-phenylpiperidine
CID 13195407
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
[(1R)-2-cyclopropyl-2-phenylcyclopropyl]methanamine
CID 105442837
3-benzyl-6-phenyl-3-azabicyclo[3.1.1]heptan-6-ol
CID 47003608
3-benzyl-8,8-difluoro-3-azabicyclo[3.2.1]octane
CID 176801204
(1R,2R,4R,6R,7S)-2-phenyl-3,4λ4,5-trithiatricyclo[5.2.1.02,6]decane 4-oxide
CID 139053364
1-(2-chloroethyl)-4-(2-phenylethyl)piperazine
CID 10264250
(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176599673
5-phenyl-2-propyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrol-5-ol
CID 123782882
2-cyclopropyl-1,2,5-trimethyl-5-phenylpiperazine
CID 64860583

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride?
The IUPAC name of (1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride (CID 54601333) is (1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride.
What is the SMILES notation for (1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride?
The canonical SMILES for (1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride is Cl.ClCCN1C[C@H]2[C@H]3CC[C@H](C3)[C@@]2(c2ccccc2)C1.
What is the InChIKey of (1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride?
The InChIKey is DOLHQQJMUDGYSN-MYBLIBQASA-N. The full InChI is InChI=1S/C17H22ClN.ClH/c18-8-9-19-11-16-13-6-7-15(10-13)17(16,12-19)14-4-2-1-3-5-14;/h1-5,13,15-16H,6-12H2;1H/t13-,15+,16-,17-;/m0./s1.
What are the key properties of (1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride?
(1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride has a molecular weight of 312.28 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-(2-chloroethyl)-2-phenyl-4-azatricyclo[5.2.1.02,6]decane;hydrochloride is sourced from PubChem (CID 54601333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).