ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline

C17H31N — CID 177193029

IUPACethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC.CC.CC(C)C1Cc2ccccc2CN1C
InChIInChI=1S/C13H19N.2C2H6/c1-10(2)13-8-11-6-4-5-7-12(11)9-14(13)3;2*1-2/h4-7,10,13H,8-9H2,1-3H3;2*1-2H3
InChIKeyNHEYPXPFFMIWQG-UHFFFAOYSA-N
MW249.44 g/mol
LogP4.75
Rot. Bonds1

About ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline

ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 177193029) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nameethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID177193029
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Nameethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC.CC.CC(C)C1Cc2ccccc2CN1C
InChIInChI=1S/C13H19N.2C2H6/c1-10(2)13-8-11-6-4-5-7-12(11)9-14(13)3;2*1-2/h4-7,10,13H,8-9H2,1-3H3;2*1-2H3
InChIKeyNHEYPXPFFMIWQG-UHFFFAOYSA-N
XLogP4.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline (CID 177193029) is ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline is CC.CC.CC(C)C1Cc2ccccc2CN1C.
What is the InChIKey of ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is NHEYPXPFFMIWQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.2C2H6/c1-10(2)13-8-11-6-4-5-7-12(11)9-14(13)3;2*1-2/h4-7,10,13H,8-9H2,1-3H3;2*1-2H3.
What are the key properties of ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline?
ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 249.44 g/mol, XLogP of 4.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-3-propan-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 177193029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).