[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone

C18H23ClN2O2 — CID 118783454

IUPAC[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3cc(Cl)ccc3OCCN)C[C@@H]2C1
InChIInChI=1S/C18H23ClN2O2/c1-12-2-3-13-10-21(11-14(13)8-12)18(22)16-9-15(19)4-5-17(16)23-7-6-20/h2,4-5,9,13-14H,3,6-8,10-11,20H2,1H3/t13-,14+/m1/s1
InChIKeyIIWQZLXYRJTTHE-KGLIPLIRSA-N
MW334.85 g/mol
LogP3.11
Rot. Bonds4

About [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone

[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone (PubChem CID 118783454) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone.

Molecular Properties

Compound Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone
PubChem CID118783454
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone
SMILESCC1=CC[C@@H]2CN(C(=O)c3cc(Cl)ccc3OCCN)C[C@@H]2C1
InChIInChI=1S/C18H23ClN2O2/c1-12-2-3-13-10-21(11-14(13)8-12)18(22)16-9-15(19)4-5-17(16)23-7-6-20/h2,4-5,9,13-14H,3,6-8,10-11,20H2,1H3/t13-,14+/m1/s1
InChIKeyIIWQZLXYRJTTHE-KGLIPLIRSA-N
XLogP3.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(3aS,7aR)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-ethoxyethoxy)phenyl]methanone
CID 133126045
[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone
CID 118777352
[2-(2-aminoethoxy)-5-chlorophenyl]-[(3R)-3-(3-methylphenyl)piperidin-1-yl]methanone
CID 126444298
[2-(2-aminoethoxy)-5-chlorophenyl]-[(2S,6R)-2-tert-butyl-6-phenylmorpholin-4-yl]methanone
CID 155506511
(1S,5R)-7-[2-(2-aminoethoxy)-5-chlorobenzoyl]-3-oxa-7,9-diazabicyclo[3.3.2]decan-10-one;hydrochloride
CID 155972133
(5-chloro-2-propoxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973264
[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171708461
(3-aminoazetidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone
CID 65244224
[2-(2-aminoethoxy)-4-methoxyphenyl]-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]methanone
CID 118780575
[4-[5-chloro-2-(2-methylpropoxy)benzoyl]piperazin-1-yl]-[5-chloro-2-(2-methylpropoxy)phenyl]methanone
CID 51059993
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120658746

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone?
The IUPAC name of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone (CID 118783454) is [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone.
What is the SMILES notation for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone?
The canonical SMILES for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone is CC1=CC[C@@H]2CN(C(=O)c3cc(Cl)ccc3OCCN)C[C@@H]2C1.
What is the InChIKey of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone?
The InChIKey is IIWQZLXYRJTTHE-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-12-2-3-13-10-21(11-14(13)8-12)18(22)16-9-15(19)4-5-17(16)23-7-6-20/h2,4-5,9,13-14H,3,6-8,10-11,20H2,1H3/t13-,14+/m1/s1.
What are the key properties of [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone?
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone has a molecular weight of 334.85 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone is sourced from PubChem (CID 118783454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).