N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline

C16H24N2 — CID 70261451

IUPACN-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline
SMILESc1ccc(NCN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C16H24N2/c1-2-8-16(9-3-1)17-13-18-11-10-14-6-4-5-7-15(14)12-18/h1-3,8-9,14-15,17H,4-7,10-13H2
InChIKeyIKMSVJUFXGHFSQ-UHFFFAOYSA-N
MW244.38 g/mol
LogP3.57
Rot. Bonds3

About N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline

N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline (PubChem CID 70261451) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline
PubChem CID70261451
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC NameN-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline
SMILESc1ccc(NCN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C16H24N2/c1-2-8-16(9-3-1)17-13-18-11-10-14-6-4-5-7-15(14)12-18/h1-3,8-9,14-15,17H,4-7,10-13H2
InChIKeyIKMSVJUFXGHFSQ-UHFFFAOYSA-N
XLogP3.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-methylpyrrolidin-1-yl)methyl]aniline
CID 68571056
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-phenylpropan-2-amine
CID 43620478
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline
CID 63502167
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
CID 124746618
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(1-benzylpiperidin-4-yl)acetamide
CID 11932070
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-phenylphenyl)acetamide
CID 11940894
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-methylphenyl)acetamide
CID 11940545
N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline
CID 81194517
2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(2-iodophenyl)acetamide
CID 11940842
N-[2-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)ethyl]aniline
CID 82750298
1-[[(3R)-4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1-phenylbutan-2-yl]amino]propan-2-one
CID 163483331
2-[4-(benzenesulfonyl)-4-methylpentyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11175949

Frequently Asked Questions

What is the IUPAC name of N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline?
The IUPAC name of N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline (CID 70261451) is N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline.
What is the SMILES notation for N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline?
The canonical SMILES for N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline is c1ccc(NCN2CCC3CCCCC3C2)cc1.
What is the InChIKey of N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline?
The InChIKey is IKMSVJUFXGHFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2/c1-2-8-16(9-3-1)17-13-18-11-10-14-6-4-5-7-15(14)12-18/h1-3,8-9,14-15,17H,4-7,10-13H2.
What are the key properties of N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline?
N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline has a molecular weight of 244.38 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline is sourced from PubChem (CID 70261451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).