[4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine

C16H25N3 — CID 65075467

IUPAC[4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine
SMILESCN1CCCC(CN)(N2Cc3ccccc3C2)CC1
InChIInChI=1S/C16H25N3/c1-18-9-4-7-16(13-17,8-10-18)19-11-14-5-2-3-6-15(14)12-19/h2-3,5-6H,4,7-13,17H2,1H3
InChIKeyYRGQHSNRVXVZLW-UHFFFAOYSA-N
MW259.40 g/mol
LogP1.82
Rot. Bonds2

About [4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine

[4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine (PubChem CID 65075467) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is [4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine
PubChem CID65075467
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name[4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine
SMILESCN1CCCC(CN)(N2Cc3ccccc3C2)CC1
InChIInChI=1S/C16H25N3/c1-18-9-4-7-16(13-17,8-10-18)19-11-14-5-2-3-6-15(14)12-19/h2-3,5-6H,4,7-13,17H2,1H3
InChIKeyYRGQHSNRVXVZLW-UHFFFAOYSA-N
XLogP1.82
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(1,3-dihydroisoindol-2-yl)-1-methylpyrrolidin-3-yl]methanamine
CID 55142370
[1-methyl-4-(4-methylpiperazin-1-yl)azepan-4-yl]methanamine
CID 65075564
[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)cyclobutyl]methanamine
CID 79521524
[1-methyl-4-(3,4,5-trimethylpiperazin-1-yl)azepan-4-yl]methanamine
CID 114537563
[1-(1,3-dihydroisoindol-2-yl)-4-propan-2-ylcyclohexyl]methanamine
CID 62704480
[1-methyl-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]azepan-4-yl]methanamine
CID 65075298
[1-methyl-4-(4-propan-2-ylpiperidin-1-yl)azepan-4-yl]methanamine
CID 103494627
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-ethylcycloheptyl]methanamine
CID 65087911
[4-methyl-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)cycloheptyl]methanamine
CID 65085146
[1-methyl-4-(2-methylmorpholin-4-yl)azepan-4-yl]methanamine
CID 65074829
[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-methylazepan-4-yl]methanamine
CID 65074994
4-benzyl-1-methyl-4-piperazin-1-ylazepane
CID 142267133

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine?
The IUPAC name of [4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine (CID 65075467) is [4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine.
What is the SMILES notation for [4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine?
The canonical SMILES for [4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine is CN1CCCC(CN)(N2Cc3ccccc3C2)CC1.
What is the InChIKey of [4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine?
The InChIKey is YRGQHSNRVXVZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3/c1-18-9-4-7-16(13-17,8-10-18)19-11-14-5-2-3-6-15(14)12-19/h2-3,5-6H,4,7-13,17H2,1H3.
What are the key properties of [4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine?
[4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine has a molecular weight of 259.40 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-dihydroisoindol-2-yl)-1-methylazepan-4-yl]methanamine is sourced from PubChem (CID 65075467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).