ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline

C18H31N — CID 158221381

IUPACethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
SMILESCC.CCCCC(C)CN1CCc2ccccc2C1
InChIInChI=1S/C16H25N.C2H6/c1-3-4-7-14(2)12-17-11-10-15-8-5-6-9-16(15)13-17;1-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3;1-2H3
InChIKeyGDHAVVMNMUYMEH-UHFFFAOYSA-N
MW261.45 g/mol
LogP4.90
Rot. Bonds5

About ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline

ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 158221381) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nameethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
PubChem CID158221381
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC Nameethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline
SMILESCC.CCCCC(C)CN1CCc2ccccc2C1
InChIInChI=1S/C16H25N.C2H6/c1-3-4-7-14(2)12-17-11-10-15-8-5-6-9-16(15)13-17;1-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3;1-2H3
InChIKeyGDHAVVMNMUYMEH-UHFFFAOYSA-N
XLogP4.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.45
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)hexan-2-amine
CID 60854585
(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-ol
CID 39238520
2-pentyl-3,4-dihydro-1H-isoquinoline
CID 24138
2-undecyl-3,4-dihydro-1H-isoquinoline
CID 76900260
1-(3,4-dihydro-1H-isoquinolin-2-yl)-N-propylpentan-2-amine
CID 62043567
2-methyl-3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-ol
CID 115873112
4-(3,4-dihydro-1H-isoquinolin-2-yl)-2,3-dimethylbutan-1-amine
CID 142598065
(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropanenitrile
CID 39161361
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-N-prop-1-en-2-ylpropan-1-amine
CID 138663721
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(2-ethylhexoxy)propan-2-yl] hydrogen sulfate
CID 86590894
2-(3-methylbutyl)-3,4-dihydro-1H-isoquinoline;hydrochloride
CID 3029138
1-(3,4-dihydro-1H-isoquinolin-2-yl)decan-2-yl hydrogen sulfate
CID 87063688

Frequently Asked Questions

What is the IUPAC name of ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline (CID 158221381) is ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline is CC.CCCCC(C)CN1CCc2ccccc2C1.
What is the InChIKey of ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is GDHAVVMNMUYMEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N.C2H6/c1-3-4-7-14(2)12-17-11-10-15-8-5-6-9-16(15)13-17;1-2/h5-6,8-9,14H,3-4,7,10-13H2,1-2H3;1-2H3.
What are the key properties of ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline?
ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 261.45 g/mol, XLogP of 4.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(2-methylhexyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 158221381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).