(3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H21ClN2O2 — CID 11906580

IUPAC(3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN(Cc1cccc(Cl)c1)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C17H21ClN2O2/c1-19(10-12-5-4-6-13(18)9-12)11-20-16(21)14-7-2-3-8-15(14)17(20)22/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyFDOWOTUASGFRGZ-GJZGRUSLSA-N
MW320.82 g/mol
LogP2.90
Rot. Bonds4

About (3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

(3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 11906580) has the molecular formula C17H21ClN2O2 and a molecular weight of 320.82 g/mol. Its IUPAC name is (3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name(3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID11906580
Molecular FormulaC17H21ClN2O2
Molecular Weight320.82 g/mol
Exact Mass320.13
IUPAC Name(3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESCN(Cc1cccc(Cl)c1)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O
InChIInChI=1S/C17H21ClN2O2/c1-19(10-12-5-4-6-13(18)9-12)11-20-16(21)14-7-2-3-8-15(14)17(20)22/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3/t14-,15-/m0/s1
InChIKeyFDOWOTUASGFRGZ-GJZGRUSLSA-N
XLogP2.90
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.82
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,7aS)-2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 9171902
2-[[(3-chlorophenyl)methyl-methylamino]methyl]cyclopentan-1-one
CID 55094732
2-[[(3-chlorophenyl)methyl-methylamino]methyl]cycloheptan-1-amine
CID 62611190
N-[(3-chlorophenyl)methyl]-N-methylcyclopropanamine
CID 130877387
2-[[benzhydryl(methyl)amino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 24623458
4-[[(3-chlorophenyl)methyl-methylamino]methyl]cyclohexan-1-amine
CID 61417130
5-[[(3-chlorophenyl)methyl-methylamino]methyl]-2,2-dimethylcyclopentan-1-one
CID 79866419
(3-chlorophenyl) 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 78777163
N-[(3-chlorophenyl)methyl]-N-methyl-3-pyrrolidin-2-ylpropan-1-amine
CID 62480473
2-[6-[(3-chlorophenyl)methyl-methylamino]hexyl]isoindole-1,3-dione;hydrochloride
CID 118729302
N-[(3-chlorophenyl)methyl]-N',N'-diethyl-N-methylethane-1,2-diamine
CID 784062
1-[(3-chlorophenyl)methyl-methylamino]propan-2-one
CID 60650818

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of (3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 11906580) is (3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for (3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for (3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is CN(Cc1cccc(Cl)c1)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O.
What is the InChIKey of (3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is FDOWOTUASGFRGZ-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H21ClN2O2/c1-19(10-12-5-4-6-13(18)9-12)11-20-16(21)14-7-2-3-8-15(14)17(20)22/h4-6,9,14-15H,2-3,7-8,10-11H2,1H3/t14-,15-/m0/s1.
What are the key properties of (3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
(3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 320.82 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[[(3-chlorophenyl)methyl-methylamino]methyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 11906580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).