5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole

C18H28N2 — CID 135197011

IUPAC5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole
SMILESCC(C)N1Cc2ccc(CN3CCCCCC3)cc2C1
InChIInChI=1S/C18H28N2/c1-15(2)20-13-17-8-7-16(11-18(17)14-20)12-19-9-5-3-4-6-10-19/h7-8,11,15H,3-6,9-10,12-14H2,1-2H3
InChIKeyDGIQCZOIWIEDCC-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.79
Rot. Bonds3

About 5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole

5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole (PubChem CID 135197011) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole.

Molecular Properties

Compound Name5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole
PubChem CID135197011
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole
SMILESCC(C)N1Cc2ccc(CN3CCCCCC3)cc2C1
InChIInChI=1S/C18H28N2/c1-15(2)20-13-17-8-7-16(11-18(17)14-20)12-19-9-5-3-4-6-10-19/h7-8,11,15H,3-6,9-10,12-14H2,1-2H3
InChIKeyDGIQCZOIWIEDCC-UHFFFAOYSA-N
XLogP3.79
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methyl]cyclopropan-1-amine
CID 117333060
N-methyl-2-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)ethanamine
CID 83836841
(2,4-dihydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 24891186
1-[(3,4-dimethylphenyl)methyl]piperidine;ethane
CID 176955142
ethane;(2-hydroxy-5-propan-2-ylphenyl)-[5-(piperidin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 162740638
5-(piperidin-1-ylmethyl)-2,3-dihydro-1H-inden-2-amine
CID 59486388
2-[[3-(piperidin-1-ylmethyl)phenyl]methyl]-1,3-dihydroisoindol-5-ol
CID 155953139
7-(2-piperidin-1-ylethoxy)-2-propan-2-yl-1,3,4,5-tetrahydro-2-benzazepine
CID 10430411
2,2-dimethyl-3-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)propanoic acid
CID 117408085
1-(3,4-dihydro-2H-chromen-7-ylmethyl)azocane
CID 142954380
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine
CID 62438547
1-[[3-propan-2-yl-4-(trifluoromethyl)phenyl]methyl]piperidine
CID 170587450

Frequently Asked Questions

What is the IUPAC name of 5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole?
The IUPAC name of 5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole (CID 135197011) is 5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole.
What is the SMILES notation for 5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole?
The canonical SMILES for 5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole is CC(C)N1Cc2ccc(CN3CCCCCC3)cc2C1.
What is the InChIKey of 5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole?
The InChIKey is DGIQCZOIWIEDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-15(2)20-13-17-8-7-16(11-18(17)14-20)12-19-9-5-3-4-6-10-19/h7-8,11,15H,3-6,9-10,12-14H2,1-2H3.
What are the key properties of 5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole?
5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole has a molecular weight of 272.44 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azepan-1-ylmethyl)-2-propan-2-yl-1,3-dihydroisoindole is sourced from PubChem (CID 135197011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).