4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol

C14H22N2O — CID 82163786

IUPAC4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol
SMILESCNCc1ccc2c(c1)CN(CCCCO)C2
InChIInChI=1S/C14H22N2O/c1-15-9-12-4-5-13-10-16(6-2-3-7-17)11-14(13)8-12/h4-5,8,15,17H,2-3,6-7,9-11H2,1H3
InChIKeyKJENPMMQHPUCHO-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.49
Rot. Bonds6

About 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol

4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol (PubChem CID 82163786) has the molecular formula C14H22N2O and a molecular weight of 234.34 g/mol. Its IUPAC name is 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol.

Molecular Properties

Compound Name4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol
PubChem CID82163786
Molecular FormulaC14H22N2O
Molecular Weight234.34 g/mol
Exact Mass234.17
IUPAC Name4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol
SMILESCNCc1ccc2c(c1)CN(CCCCO)C2
InChIInChI=1S/C14H22N2O/c1-15-9-12-4-5-13-10-16(6-2-3-7-17)11-14(13)8-12/h4-5,8,15,17H,2-3,6-7,9-11H2,1H3
InChIKeyKJENPMMQHPUCHO-UHFFFAOYSA-N
XLogP1.49
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]pentan-1-ol
CID 82163784
1-[2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-5-yl]-N-methylmethanamine
CID 82163795
4-[2-(4-hydroxybutyl)-1,3,5,7-tetrahydropyrrolo[3,4-f]isoindol-6-yl]butan-1-ol
CID 156689015
4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine
CID 82163845
5-(methylaminomethyl)-1,3-dihydroisoindole-2-carbaldehyde
CID 175530808
7-(1,3-dihydroisoindol-2-yl)heptan-1-ol
CID 165175514
1-(2-tert-butyl-1,3-dihydroisoindol-5-yl)-N-methylmethanamine
CID 82163744
3-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine
CID 82163833
2-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylethanamine
CID 82163847
N-methyl-1-[2-(oxolan-2-ylmethyl)-1,3-dihydroisoindol-5-yl]methanamine
CID 82163765
N-[(2-methyl-1,3-dihydroisoindol-5-yl)methyl]propanamide
CID 21050646
N-[[2-[2-(4-fluorophenyl)ethyl]-1,3-dihydroisoindol-5-yl]methyl]ethanamine
CID 82163851

Frequently Asked Questions

What is the IUPAC name of 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol?
The IUPAC name of 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol (CID 82163786) is 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol.
What is the SMILES notation for 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol?
The canonical SMILES for 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol is CNCc1ccc2c(c1)CN(CCCCO)C2.
What is the InChIKey of 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol?
The InChIKey is KJENPMMQHPUCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O/c1-15-9-12-4-5-13-10-16(6-2-3-7-17)11-14(13)8-12/h4-5,8,15,17H,2-3,6-7,9-11H2,1H3.
What are the key properties of 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol?
4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol has a molecular weight of 234.34 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(methylaminomethyl)-1,3-dihydroisoindol-2-yl]butan-1-ol is sourced from PubChem (CID 82163786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).