N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

C16H23ClN2O2 — CID 43712464

IUPACN-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCOc1cc(Cl)c(NC2CC3CCC(C2)N3C)cc1OC
InChIInChI=1S/C16H23ClN2O2/c1-19-11-4-5-12(19)7-10(6-11)18-14-9-16(21-3)15(20-2)8-13(14)17/h8-12,18H,4-7H2,1-3H3
InChIKeyNQWBENBHFYCOGY-UHFFFAOYSA-N
MW310.82 g/mol
LogP3.39
Rot. Bonds4

About N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine

N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 43712464) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.82 g/mol. Its IUPAC name is N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound NameN-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID43712464
Molecular FormulaC16H23ClN2O2
Molecular Weight310.82 g/mol
Exact Mass310.14
IUPAC NameN-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
SMILESCOc1cc(Cl)c(NC2CC3CCC(C2)N3C)cc1OC
InChIInChI=1S/C16H23ClN2O2/c1-19-11-4-5-12(19)7-10(6-11)18-14-9-16(21-3)15(20-2)8-13(14)17/h8-12,18H,4-7H2,1-3H3
InChIKeyNQWBENBHFYCOGY-UHFFFAOYSA-N
XLogP3.39
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.82
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4,5-dimethoxyphenyl)-1,5-dimethylpyrrolidin-3-amine
CID 81466523
6-chloro-5-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-1,3-dihydroindol-2-one
CID 43691755
4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
CID 65470637
N-(5-methoxy-2-methyl-4-pyridinyl)-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 106660570
N-(4-bromo-3-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 82857646
2-chloro-N-(2,6-dimethylcyclohexyl)-4,5-dimethoxyaniline
CID 43712363
2-chloro-4,5-dimethoxy-N-(2-methylcyclohexyl)aniline
CID 43712361
N-(3-chloro-4-propan-2-yloxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43727165
4-chloro-2,5-dimethoxy-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447764
3-chloro-4-[(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)amino]benzonitrile
CID 65472772
5-chloro-2-methoxy-4-[[4-(propan-2-ylamino)cyclohexyl]amino]benzonitrile
CID 23068068
4-chloro-2,5-dimethoxy-N-(3-methylcyclohexyl)aniline
CID 43096450

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine (CID 43712464) is N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is COc1cc(Cl)c(NC2CC3CCC(C2)N3C)cc1OC.
What is the InChIKey of N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is NQWBENBHFYCOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-19-11-4-5-12(19)7-10(6-11)18-14-9-16(21-3)15(20-2)8-13(14)17/h8-12,18H,4-7H2,1-3H3.
What are the key properties of N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine?
N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 310.82 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,5-dimethoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 43712464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).