5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole

C19H30N2 — CID 103998331

IUPAC5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole
SMILESCC(C)(C)C1CCCN(Cc2ccc3c(c2)CNC3)CC1
InChIInChI=1S/C19H30N2/c1-19(2,3)18-5-4-9-21(10-8-18)14-15-6-7-16-12-20-13-17(16)11-15/h6-7,11,18,20H,4-5,8-10,12-14H2,1-3H3
InChIKeyRUHFDERNJJDMFR-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.94
Rot. Bonds2

About 5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole

5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole (PubChem CID 103998331) has the molecular formula C19H30N2 and a molecular weight of 286.46 g/mol. Its IUPAC name is 5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole
PubChem CID103998331
Molecular FormulaC19H30N2
Molecular Weight286.46 g/mol
Exact Mass286.24
IUPAC Name5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole
SMILESCC(C)(C)C1CCCN(Cc2ccc3c(c2)CNC3)CC1
InChIInChI=1S/C19H30N2/c1-19(2,3)18-5-4-9-21(10-8-18)14-15-6-7-16-12-20-13-17(16)11-15/h6-7,11,18,20H,4-5,8-10,12-14H2,1-3H3
InChIKeyRUHFDERNJJDMFR-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(4-tert-butylpiperidin-1-yl)methyl]-2,3-dihydro-1H-indole
CID 62084010
2-(2,3-dihydro-1H-isoindol-5-ylmethyl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 103998278
5-[(4-propylpiperazin-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103997998
8-(2,3-dihydro-1H-isoindol-5-ylmethyl)-8-azaspiro[4.5]decane
CID 103998282
4-tert-butyl-1-[(3-tert-butylphenyl)methyl]piperidine
CID 153484507
2-[4-(2,3-dihydro-1H-isoindol-5-ylmethyl)piperazin-1-yl]-N,N-dimethylethanamine
CID 103998261
5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]-2,3-dihydro-1H-isoindole
CID 103534857
3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 103998358
1-[2-(azetidin-3-ylidene)propyl]-4-tert-butylazepane
CID 116680132
CID 159268606
CID 159268606
3-[(4-tert-butylazepan-1-yl)methyl]-5-methoxyaniline
CID 81145134
6-[(4-cyclobutylpiperazin-1-yl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 91200429

Frequently Asked Questions

What is the IUPAC name of 5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole (CID 103998331) is 5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole is CC(C)(C)C1CCCN(Cc2ccc3c(c2)CNC3)CC1.
What is the InChIKey of 5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole?
The InChIKey is RUHFDERNJJDMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2/c1-19(2,3)18-5-4-9-21(10-8-18)14-15-6-7-16-12-20-13-17(16)11-15/h6-7,11,18,20H,4-5,8-10,12-14H2,1-3H3.
What are the key properties of 5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole?
5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole has a molecular weight of 286.46 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-tert-butylazepan-1-yl)methyl]-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 103998331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).