4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine

C17H29N3 — CID 82163845

IUPAC4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine
SMILESCCNCc1ccc2c(c1)CN(CCCCN(C)C)C2
InChIInChI=1S/C17H29N3/c1-4-18-12-15-7-8-16-13-20(14-17(16)11-15)10-6-5-9-19(2)3/h7-8,11,18H,4-6,9-10,12-14H2,1-3H3
InChIKeyTWUXSFFALJUBOF-UHFFFAOYSA-N
MW275.44 g/mol
LogP2.45
Rot. Bonds8

About 4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine

4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine (PubChem CID 82163845) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine.

Molecular Properties

Compound Name4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine
PubChem CID82163845
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine
SMILESCCNCc1ccc2c(c1)CN(CCCCN(C)C)C2
InChIInChI=1S/C17H29N3/c1-4-18-12-15-7-8-16-13-20(14-17(16)11-15)10-6-5-9-19(2)3/h7-8,11,18H,4-6,9-10,12-14H2,1-3H3
InChIKeyTWUXSFFALJUBOF-UHFFFAOYSA-N
XLogP2.45
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine?
The IUPAC name of 4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine (CID 82163845) is 4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine.
What is the SMILES notation for 4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine?
The canonical SMILES for 4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine is CCNCc1ccc2c(c1)CN(CCCCN(C)C)C2.
What is the InChIKey of 4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine?
The InChIKey is TWUXSFFALJUBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-4-18-12-15-7-8-16-13-20(14-17(16)11-15)10-6-5-9-19(2)3/h7-8,11,18H,4-6,9-10,12-14H2,1-3H3.
What are the key properties of 4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine?
4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine has a molecular weight of 275.44 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(ethylaminomethyl)-1,3-dihydroisoindol-2-yl]-N,N-dimethylbutan-1-amine is sourced from PubChem (CID 82163845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).