4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine

C16H27N3O — CID 82545450

IUPAC4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine
SMILESCOc1ccc2c(c1)C(CN)N(CCCCN(C)C)C2
InChIInChI=1S/C16H27N3O/c1-18(2)8-4-5-9-19-12-13-6-7-14(20-3)10-15(13)16(19)11-17/h6-7,10,16H,4-5,8-9,11-12,17H2,1-3H3
InChIKeyGQZGDAYEXPQKJT-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.85
Rot. Bonds7

About 4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine

4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine (PubChem CID 82545450) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine
PubChem CID82545450
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine
SMILESCOc1ccc2c(c1)C(CN)N(CCCCN(C)C)C2
InChIInChI=1S/C16H27N3O/c1-18(2)8-4-5-9-19-12-13-6-7-14(20-3)10-15(13)16(19)11-17/h6-7,10,16H,4-5,8-9,11-12,17H2,1-3H3
InChIKeyGQZGDAYEXPQKJT-UHFFFAOYSA-N
XLogP1.85
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-diethylethanamine
CID 82545451
3-[1-(aminomethyl)-6-fluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine
CID 82545552
[6-methoxy-2-[(2-methoxyphenyl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
CID 82545430
(6-methoxy-2-propan-2-yl-1,3-dihydroisoindol-1-yl)methanamine
CID 82545491
[6-[(dimethylamino)methyl]-2-(2-methoxyethyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82544624
[6-methoxy-2-(2-methoxyphenyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545446
[6-methyl-2-(4-pyrrolidin-1-ylbutyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545752
[2-(3-methoxypropyl)-1,3-dihydroisoindol-1-yl]methanamine
CID 82545280
(4-fluoro-2-hexyl-6-methoxy-1,3-dihydroisoindol-1-yl)methanamine
CID 82544889
3-[1-(aminomethyl)-4,5,6-trifluoro-1,3-dihydroisoindol-2-yl]-N,N-dimethylpropan-1-amine
CID 82544696
3-(aminomethyl)-2-(3-imidazol-1-ylpropyl)-N,N-dimethyl-1,3-dihydroisoindol-5-amine
CID 82544969
3-(aminomethyl)-N,N-dimethyl-2-(2-morpholin-4-ylethyl)-1,3-dihydroisoindol-5-amine
CID 110449631

Frequently Asked Questions

What is the IUPAC name of 4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine (CID 82545450) is 4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine is COc1ccc2c(c1)C(CN)N(CCCCN(C)C)C2.
What is the InChIKey of 4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is GQZGDAYEXPQKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-18(2)8-4-5-9-19-12-13-6-7-14(20-3)10-15(13)16(19)11-17/h6-7,10,16H,4-5,8-9,11-12,17H2,1-3H3.
What are the key properties of 4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine?
4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 277.41 g/mol, XLogP of 1.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(aminomethyl)-6-methoxy-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 82545450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).