N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

C16H23ClN2O2 — CID 43792571

IUPACN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESCOc1cc(CNC2CCN3CCCC23)cc(Cl)c1OC
InChIInChI=1S/C16H23ClN2O2/c1-20-15-9-11(8-12(17)16(15)21-2)10-18-13-5-7-19-6-3-4-14(13)19/h8-9,13-14,18H,3-7,10H2,1-2H3
InChIKeyNNRJOFMQNMQYIM-UHFFFAOYSA-N
MW310.83 g/mol
LogP2.68
Rot. Bonds5

About N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (PubChem CID 43792571) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
PubChem CID43792571
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC NameN-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
SMILESCOc1cc(CNC2CCN3CCCC23)cc(Cl)c1OC
InChIInChI=1S/C16H23ClN2O2/c1-20-15-9-11(8-12(17)16(15)21-2)10-18-13-5-7-19-6-3-4-14(13)19/h8-9,13-14,18H,3-7,10H2,1-2H3
InChIKeyNNRJOFMQNMQYIM-UHFFFAOYSA-N
XLogP2.68
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine with MolForge

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Related Compounds

N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-methylpiperidin-4-amine
CID 43223600
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclohexanamine
CID 834342
N-[(3,4-dichlorophenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 43752203
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 6457206
N-[(4-fluoro-3,5-dimethylphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine
CID 82852969
3-[(3-chloro-4,5-dimethoxyphenyl)methylamino]cyclohexan-1-ol
CID 43792280
N-[(5-chloro-2-methoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 60958335
(1S,8aR)-N-[(4,5-dimethoxy-2-methylphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-1-amine
CID 96932938
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80601705
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79357920
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 7458136
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methoxycyclopentan-1-amine
CID 103081610

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The IUPAC name of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine (CID 43792571) is N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine.
What is the SMILES notation for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The canonical SMILES for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is COc1cc(CNC2CCN3CCCC23)cc(Cl)c1OC.
What is the InChIKey of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
The InChIKey is NNRJOFMQNMQYIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-20-15-9-11(8-12(17)16(15)21-2)10-18-13-5-7-19-6-3-4-14(13)19/h8-9,13-14,18H,3-7,10H2,1-2H3.
What are the key properties of N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine?
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine has a molecular weight of 310.83 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-amine is sourced from PubChem (CID 43792571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).