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

C14H18ClN — CID 124522674

IUPAC(1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(C2C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIInChI=1S/C14H18ClN/c1-9-2-3-10(8-14(9)15)11-6-12-4-5-13(7-11)16-12/h2-3,8,11-13,16H,4-7H2,1H3/t11?,12-,13+
InChIKeyMMOFCWJLARITDZ-YHWZYXNKSA-N
MW235.76 g/mol
LogP3.65
Rot. Bonds1

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

(1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane (PubChem CID 124522674) has the molecular formula C14H18ClN and a molecular weight of 235.76 g/mol. Its IUPAC name is (1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane
PubChem CID124522674
Molecular FormulaC14H18ClN
Molecular Weight235.76 g/mol
Exact Mass235.11
IUPAC Name(1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane
SMILESCc1ccc(C2C[C@H]3CC[C@@H](C2)N3)cc1Cl
InChIInChI=1S/C14H18ClN/c1-9-2-3-10(8-14(9)15)11-6-12-4-5-13(7-11)16-12/h2-3,8,11-13,16H,4-7H2,1H3/t11?,12-,13+
InChIKeyMMOFCWJLARITDZ-YHWZYXNKSA-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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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane (CID 124522674) is (1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane is Cc1ccc(C2C[C@H]3CC[C@@H](C2)N3)cc1Cl.
What is the InChIKey of (1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane?
The InChIKey is MMOFCWJLARITDZ-YHWZYXNKSA-N. The full InChI is InChI=1S/C14H18ClN/c1-9-2-3-10(8-14(9)15)11-6-12-4-5-13(7-11)16-12/h2-3,8,11-13,16H,4-7H2,1H3/t11?,12-,13+.
What are the key properties of (1R,5S)-3-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane?
(1R,5S)-3-(3-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-(3-chloro-4-methylphenyl)-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 124522674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).