N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione

C21H26N2O3 — CID 19830935

IUPACN-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
SMILESCNC.Cc1cccc(OCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H19NO3.C2H7N/c1-14-7-6-8-15(13-14)23-12-5-4-11-20-18(21)16-9-2-3-10-17(16)19(20)22;1-3-2/h2-3,6-10,13H,4-5,11-12H2,1H3;3H,1-2H3
InChIKeySWKNKIDAEZIYHJ-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.29
Rot. Bonds6

About N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione

N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione (PubChem CID 19830935) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione.

Molecular Properties

Compound NameN-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
PubChem CID19830935
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC NameN-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione
SMILESCNC.Cc1cccc(OCCCCN2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C19H19NO3.C2H7N/c1-14-7-6-8-15(13-14)23-12-5-4-11-20-18(21)16-9-2-3-10-17(16)19(20)22;1-3-2/h2-3,6-10,13H,4-5,11-12H2,1H3;3H,1-2H3
InChIKeySWKNKIDAEZIYHJ-UHFFFAOYSA-N
XLogP3.29
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[8-(3-methoxyphenoxy)octyl]isoindole-1,3-dione
CID 90319094
2-[4-(3-chlorophenoxy)butyl]isoindole-1,3-dione
CID 170886143
2-[6-[3-(4-phenylphenyl)phenoxy]hexyl]isoindole-1,3-dione
CID 21281216
2-[6-[4-(2,6-dimethylphenyl)-3,5-dimethylphenoxy]hexyl]isoindole-1,3-dione
CID 21281146
2-[4-(3-ethynylphenoxy)butyl]isoindole-1,3-dione
CID 155919873
2-[8-[4-(2,6-dimethylphenyl)-3-methylphenoxy]octyl]isoindole-1,3-dione
CID 21281160
2-[4-(3-methylphenoxy)butyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 25018867
2-[3-(3-bromophenoxy)propyl]isoindole-1,3-dione
CID 68968338
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
2-[3-[3-(4-methoxybutoxy)phenyl]propyl]isoindole-1,3-dione
CID 67316748
2-[2-(3-propoxyphenoxy)ethyl]isoindole-1,3-dione
CID 69097570
2-[6-[2,2-difluoro-2-(3-methylphenyl)ethoxy]hexyl]isoindole-1,3-dione
CID 67246592

Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione?
The IUPAC name of N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione (CID 19830935) is N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione.
What is the SMILES notation for N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione?
The canonical SMILES for N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione is CNC.Cc1cccc(OCCCCN2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione?
The InChIKey is SWKNKIDAEZIYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3.C2H7N/c1-14-7-6-8-15(13-14)23-12-5-4-11-20-18(21)16-9-2-3-10-17(16)19(20)22;1-3-2/h2-3,6-10,13H,4-5,11-12H2,1H3;3H,1-2H3.
What are the key properties of N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione?
N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione has a molecular weight of 354.45 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;2-[4-(3-methylphenoxy)butyl]isoindole-1,3-dione is sourced from PubChem (CID 19830935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).