N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline

C18H28N2 — CID 63502167

IUPACN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C18H28N2/c1-15-6-8-18(9-7-15)19-11-13-20-12-10-16-4-2-3-5-17(16)14-20/h6-9,16-17,19H,2-5,10-14H2,1H3
InChIKeyMQYMZCQFIHWJKM-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.92
Rot. Bonds4

About N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline

N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline (PubChem CID 63502167) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline.

Molecular Properties

Compound NameN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline
PubChem CID63502167
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline
SMILESCc1ccc(NCCN2CCC3CCCCC3C2)cc1
InChIInChI=1S/C18H28N2/c1-15-6-8-18(9-7-15)19-11-13-20-12-10-16-4-2-3-5-17(16)14-20/h6-9,16-17,19H,2-5,10-14H2,1H3
InChIKeyMQYMZCQFIHWJKM-UHFFFAOYSA-N
XLogP3.92
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline with MolForge

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Related Compounds

4-methyl-N-[2-(4-methylazepan-1-yl)ethyl]aniline
CID 63626139
N-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)aniline
CID 70261451
2-propyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 58878293
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(cyclopropylmethyl)ethanamine
CID 55024318
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-methylbutan-1-amine
CID 60841189
N-[2-(4,4-diethylpiperidin-1-yl)ethyl]-4-methylaniline
CID 63503641
4-fluoro-N-[2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethyl]aniline
CID 63167577
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylpentan-1-amine
CID 63502695
2-butyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 67672486
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 62561399
N-[3-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)propyl]aniline
CID 81194517
4-chloro-N-[2-[3-(methoxymethyl)pyrrolidin-1-yl]ethyl]aniline
CID 64583608

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline?
The IUPAC name of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline (CID 63502167) is N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline.
What is the SMILES notation for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline?
The canonical SMILES for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline is Cc1ccc(NCCN2CCC3CCCCC3C2)cc1.
What is the InChIKey of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline?
The InChIKey is MQYMZCQFIHWJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-15-6-8-18(9-7-15)19-11-13-20-12-10-16-4-2-3-5-17(16)14-20/h6-9,16-17,19H,2-5,10-14H2,1H3.
What are the key properties of N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline?
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline has a molecular weight of 272.44 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)ethyl]-4-methylaniline is sourced from PubChem (CID 63502167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).