3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene

C25H35ClN2O2 — CID 143216727

IUPAC3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene
SMILESCOc1cc(C2(N)CC3CCC(C2)N3C)ccc1Cl.COc1ccc(C)c(C)c1C
InChIInChI=1S/C15H21ClN2O.C10H14O/c1-18-11-4-5-12(18)9-15(17,8-11)10-3-6-13(16)14(7-10)19-2;1-7-5-6-10(11-4)9(3)8(7)2/h3,6-7,11-12H,4-5,8-9,17H2,1-2H3;5-6H,1-4H3
InChIKeyZKILHHZQYLUBJG-UHFFFAOYSA-N
MW431.02 g/mol
LogP5.38
Rot. Bonds3

About 3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene

3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene (PubChem CID 143216727) has the molecular formula C25H35ClN2O2 and a molecular weight of 431.02 g/mol. Its IUPAC name is 3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene.

Molecular Properties

Compound Name3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene
PubChem CID143216727
Molecular FormulaC25H35ClN2O2
Molecular Weight431.02 g/mol
Exact Mass430.24
IUPAC Name3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene
SMILESCOc1cc(C2(N)CC3CCC(C2)N3C)ccc1Cl.COc1ccc(C)c(C)c1C
InChIInChI=1S/C15H21ClN2O.C10H14O/c1-18-11-4-5-12(18)9-15(17,8-11)10-3-6-13(16)14(7-10)19-2;1-7-5-6-10(11-4)9(3)8(7)2/h3,6-7,11-12H,4-5,8-9,17H2,1-2H3;5-6H,1-4H3
InChIKeyZKILHHZQYLUBJG-UHFFFAOYSA-N
XLogP5.38
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.02
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene?
The IUPAC name of 3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene (CID 143216727) is 3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene.
What is the SMILES notation for 3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene?
The canonical SMILES for 3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene is COc1cc(C2(N)CC3CCC(C2)N3C)ccc1Cl.COc1ccc(C)c(C)c1C.
What is the InChIKey of 3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene?
The InChIKey is ZKILHHZQYLUBJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O.C10H14O/c1-18-11-4-5-12(18)9-15(17,8-11)10-3-6-13(16)14(7-10)19-2;1-7-5-6-10(11-4)9(3)8(7)2/h3,6-7,11-12H,4-5,8-9,17H2,1-2H3;5-6H,1-4H3.
What are the key properties of 3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene?
3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene has a molecular weight of 431.02 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine;1-methoxy-2,3,4-trimethylbenzene is sourced from PubChem (CID 143216727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).