2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine

C16H28N2 — CID 83214042

IUPAC2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCCNC1CCCc2cn(CCC(C)(C)C)cc21
InChIInChI=1S/C16H28N2/c1-5-17-15-8-6-7-13-11-18(12-14(13)15)10-9-16(2,3)4/h11-12,15,17H,5-10H2,1-4H3
InChIKeyAHMUHQCQWHBCPX-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.91
Rot. Bonds4

About 2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine

2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine (PubChem CID 83214042) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine
PubChem CID83214042
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine
SMILESCCNC1CCCc2cn(CCC(C)(C)C)cc21
InChIInChI=1S/C16H28N2/c1-5-17-15-8-6-7-13-11-18(12-14(13)15)10-9-16(2,3)4/h11-12,15,17H,5-10H2,1-4H3
InChIKeyAHMUHQCQWHBCPX-UHFFFAOYSA-N
XLogP3.91
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-ethyl-2-(3-methoxy-3-methylbutyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 103035014
N-ethyl-2-(2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83214039
N-ethyl-2-[2-(trifluoromethoxy)ethyl]-4,5,6,7-tetrahydroisoindol-4-amine
CID 83216620
N-ethyl-2-hexyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83208481
N-ethyl-2-octyl-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 83211549
N-ethyl-2-(2-methylsulfanylethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 113473977
2-[2-[4-(ethylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-2-yl]ethoxy]ethanol
CID 83212664
N-ethyl-2-(2-propoxyethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-amine
CID 106455369
N-ethyl-2-(3-imidazol-1-ylpropyl)-4,5,6,7-tetrahydroisoindol-4-amine
CID 83214118
methyl 2-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]acetate
CID 83214267
2-[(4-chlorophenyl)methyl]-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine
CID 83214721
1-[4-(ethylamino)-4,5,6,7-tetrahydroisoindol-2-yl]-3-methylbutan-2-ol
CID 114249913

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine?
The IUPAC name of 2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine (CID 83214042) is 2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine?
The canonical SMILES for 2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine is CCNC1CCCc2cn(CCC(C)(C)C)cc21.
What is the InChIKey of 2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine?
The InChIKey is AHMUHQCQWHBCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-17-15-8-6-7-13-11-18(12-14(13)15)10-9-16(2,3)4/h11-12,15,17H,5-10H2,1-4H3.
What are the key properties of 2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine?
2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine has a molecular weight of 248.41 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-N-ethyl-4,5,6,7-tetrahydroisoindol-4-amine is sourced from PubChem (CID 83214042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).