acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline

C17H29NO — CID 176703540

IUPACacetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC.CC(C)c1ccc2c(c1)CN(C)CC2.CC=O
InChIInChI=1S/C13H19N.C2H4O.C2H6/c1-10(2)12-5-4-11-6-7-14(3)9-13(11)8-12;1-2-3;1-2/h4-5,8,10H,6-7,9H2,1-3H3;2H,1H3;1-2H3
InChIKeyCCOCPEJXWDRBOL-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.03
Rot. Bonds1

About acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline

acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 176703540) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Nameacetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID176703540
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Nameacetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC.CC(C)c1ccc2c(c1)CN(C)CC2.CC=O
InChIInChI=1S/C13H19N.C2H4O.C2H6/c1-10(2)12-5-4-11-6-7-14(3)9-13(11)8-12;1-2-3;1-2/h4-5,8,10H,6-7,9H2,1-3H3;2H,1H3;1-2H3
InChIKeyCCOCPEJXWDRBOL-UHFFFAOYSA-N
XLogP4.03
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-propan-2-yl-2-propyl-3,4-dihydro-1H-isoquinoline
CID 157149924
2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)ethanamine
CID 82582032
2-phenyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 168898086
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
2-methyl-7-propan-2-ylspiro[1,3-dihydroisoquinoline-4,1'-cyclopropane]
CID 156637555
2-(7-propan-2-yl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 110456931
4-methyl-7-propan-2-yl-3,5-dihydro-2H-1,4-benzoxazepine
CID 162779134
7-propan-2-yl-2-(2,2,2-trifluoroethyl)-3,4-dihydro-1H-isoquinoline
CID 171523202
ethane;methane;6-propan-2-yl-1,2,3,4-tetrahydronaphthalene
CID 160891896
2-methyl-5,7-di(propan-2-yl)-1,3,4,5-tetrahydro-2-benzazepine
CID 118055205
2-(2-methoxyethylsulfonyl)-7-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110307849
2-methyl-7-prop-1-en-2-yl-3,4-dihydro-1H-isoquinoline
CID 143924095

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline (CID 176703540) is acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline is CC.CC(C)c1ccc2c(c1)CN(C)CC2.CC=O.
What is the InChIKey of acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CCOCPEJXWDRBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N.C2H4O.C2H6/c1-10(2)12-5-4-11-6-7-14(3)9-13(11)8-12;1-2-3;1-2/h4-5,8,10H,6-7,9H2,1-3H3;2H,1H3;1-2H3.
What are the key properties of acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline?
acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 263.42 g/mol, XLogP of 4.03, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;ethane;2-methyl-7-propan-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 176703540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).