5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline

C13H18ClN — CID 162779153

IUPAC5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)c1ccc2c(c1Cl)CCN(C)C2
InChIInChI=1S/C13H18ClN/c1-9(2)11-5-4-10-8-15(3)7-6-12(10)13(11)14/h4-5,9H,6-8H2,1-3H3
InChIKeyBOBXNKJRSXDJNZ-UHFFFAOYSA-N
MW223.75 g/mol
LogP3.45
Rot. Bonds1

About 5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline

5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline (PubChem CID 162779153) has the molecular formula C13H18ClN and a molecular weight of 223.75 g/mol. Its IUPAC name is 5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline
PubChem CID162779153
Molecular FormulaC13H18ClN
Molecular Weight223.75 g/mol
Exact Mass223.11
IUPAC Name5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline
SMILESCC(C)c1ccc2c(c1Cl)CCN(C)C2
InChIInChI=1S/C13H18ClN/c1-9(2)11-5-4-10-8-15(3)7-6-12(10)13(11)14/h4-5,9H,6-8H2,1-3H3
InChIKeyBOBXNKJRSXDJNZ-UHFFFAOYSA-N
XLogP3.45
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.75
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

8-Chloro-1,2,3,4-tetrahydroisoquinoline
CID 12595071
4-(4-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9795462
4-(3-chlorophenyl)-2,7-dimethyl-3,4-dihydro-1H-isoquinoline
CID 9838350
4-(4-chlorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 10355130
5-Chloro-1,2,3,4-tetrahydroisoquinoline
CID 12595083
7,8-Dichloro-2-ethyl-1,2,3,4-tetrahydro-isoquinoline
CID 21393811
Isoquinoline, 1,2,3,4-tetrahydro-2-((2-chlorophenyl)methyl)-, hydrochloride
CID 3055748
7,8-Dichloro-2-propyl-1,2,3,4-tetrahydro-isoquinoline
CID 44377597
2-(2-Chlorobenzyl)-1,2,3,4-tetrahydroisoquinoline
CID 792349
2-(3-Chlorobenzyl)-1,2,3,4-tetrahydroisoquinoline
CID 22200136
2-[(2-chlorophenyl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 71110112
6-chloro-2-[(2-chlorophenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 76324960

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline (CID 162779153) is 5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline is CC(C)c1ccc2c(c1Cl)CCN(C)C2.
What is the InChIKey of 5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline?
The InChIKey is BOBXNKJRSXDJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN/c1-9(2)11-5-4-10-8-15(3)7-6-12(10)13(11)14/h4-5,9H,6-8H2,1-3H3.
What are the key properties of 5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline?
5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline has a molecular weight of 223.75 g/mol, XLogP of 3.45, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-6-propan-2-yl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 162779153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).