(1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane

C14H18ClN — CID 124522659

IUPAC(1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(C2C[C@H]3CC[C@@H](C2)N3)c(Cl)c1
InChIInChI=1S/C14H18ClN/c1-9-2-5-13(14(15)6-9)10-7-11-3-4-12(8-10)16-11/h2,5-6,10-12,16H,3-4,7-8H2,1H3/t10?,11-,12+
InChIKeyOKMXAECKYXFISL-YOGCLGLASA-N
MW235.76 g/mol
LogP3.65
Rot. Bonds1

About (1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane

(1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane (PubChem CID 124522659) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is (1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane
PubChem CID124522659
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC Name(1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(C2C[C@H]3CC[C@@H](C2)N3)c(Cl)c1
InChIInChI=1S/C14H18ClN/c1-9-2-5-13(14(15)6-9)10-7-11-3-4-12(8-10)16-11/h2,5-6,10-12,16H,3-4,7-8H2,1H3/t10?,11-,12+
InChIKeyOKMXAECKYXFISL-YOGCLGLASA-N
XLogP3.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.76
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-chloro-1-cyclopropyl-4-methylbenzene;ethane
CID 144845511
(1R,5S)-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 58503490
(2R)-2-(2-chloro-4-methylphenyl)azetidine
CID 130738844
(1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane
CID 124522674
3-(2-fluoro-3-methylphenyl)-8-azabicyclo[3.2.1]octane
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(1S,5R)-3-(3,5-dimethylphenyl)-8-azabicyclo[3.2.1]octane
CID 124522672
2-(2-chloro-4-methylphenyl)-4-methyl-1,3-thiazolidine
CID 164656098
4-(2,4-dimethylphenyl)-2,6-dimethylpiperidine
CID 142342615
2-(2,4-dichlorophenyl)-7-azabicyclo[2.2.1]heptane
CID 67803634
N-(3-methylphenyl)-8-azabicyclo[3.2.1]octan-3-amine
CID 105470482
N-[[4-(2-chloro-4-methylphenyl)piperidin-1-yl]methylsulfanyl]ethanamine
CID 155709819
2-(2-chloro-4-methylphenyl)-2,3-dihydro-1H-perimidine
CID 59583382

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane (CID 124522659) is (1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane is Cc1ccc(C2C[C@H]3CC[C@@H](C2)N3)c(Cl)c1.
What is the InChIKey of (1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is OKMXAECKYXFISL-YOGCLGLASA-N. The full InChI is InChI=1S/C14H18ClN/c1-9-2-5-13(14(15)6-9)10-7-11-3-4-12(8-10)16-11/h2,5-6,10-12,16H,3-4,7-8H2,1H3/t10?,11-,12+.
What are the key properties of (1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane has a molecular weight of 235.76 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(2-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 124522659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).