2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline

C16H24N2 — CID 124746618

IUPAC2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
SMILESNc1ccccc1CN1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C16H24N2/c17-16-8-4-3-7-15(16)12-18-10-9-13-5-1-2-6-14(13)11-18/h3-4,7-8,13-14H,1-2,5-6,9-12,17H2/t13-,14+/m1/s1
InChIKeyMOMSVKZLGOQVJK-KGLIPLIRSA-N
MW244.38 g/mol
LogP3.28
Rot. Bonds2

About 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline

2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline (PubChem CID 124746618) has the molecular formula C16H24N2 and a molecular weight of 244.38 g/mol. Its IUPAC name is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline.

Molecular Properties

Compound Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
PubChem CID124746618
Molecular FormulaC16H24N2
Molecular Weight244.38 g/mol
Exact Mass244.19
IUPAC Name2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline
SMILESNc1ccccc1CN1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C16H24N2/c17-16-8-4-3-7-15(16)12-18-10-9-13-5-1-2-6-14(13)11-18/h3-4,7-8,13-14H,1-2,5-6,9-12,17H2/t13-,14+/m1/s1
InChIKeyMOMSVKZLGOQVJK-KGLIPLIRSA-N
XLogP3.28
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Nomifensine
CID 4528
Dimetacrine
CID 94280
1,2,3,4-Tetrahydroquinoline
CID 69460
(S)-Nomifensine
CID 55993
(+)-Nomifensine
CID 12884652
N-phenyl-1-(2-phenylethyl)-4-piperidinamine
CID 88890
2-amino-N-cyclohexyl-N-methylbenzylamine
CID 93648
N-Phenyl-1-(phenylmethyl)-4-piperidinamine
CID 70865
1,2,3,4-Tetrahydro-4-methylquinoline
CID 86854
1-(5,6,7,8-Tetrahydronaphthalen-1-yl)piperazine
CID 98698
5-Amino-1,2,3,4-tetrahydroisoquinoline
CID 16217499
3-((S)-1-Propyl-piperidin-3-yl)-phenylamine
CID 10013665

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline?
The IUPAC name of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline (CID 124746618) is 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline.
What is the SMILES notation for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline?
The canonical SMILES for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline is Nc1ccccc1CN1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline?
The InChIKey is MOMSVKZLGOQVJK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H24N2/c17-16-8-4-3-7-15(16)12-18-10-9-13-5-1-2-6-14(13)11-18/h3-4,7-8,13-14H,1-2,5-6,9-12,17H2/t13-,14+/m1/s1.
What are the key properties of 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline?
2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline has a molecular weight of 244.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]methyl]aniline is sourced from PubChem (CID 124746618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).