1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline

C16H21N — CID 59969604

IUPAC1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline
SMILESCN1CCCC2CC=C(c3ccccc3)CC21
InChIInChI=1S/C16H21N/c1-17-11-5-8-14-9-10-15(12-16(14)17)13-6-3-2-4-7-13/h2-4,6-7,10,14,16H,5,8-9,11-12H2,1H3
InChIKeyVOVMTRPDEOMPNR-UHFFFAOYSA-N
MW227.35 g/mol
LogP3.57
Rot. Bonds1

About 1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline

1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline (PubChem CID 59969604) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline.

Molecular Properties

Compound Name1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline
PubChem CID59969604
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline
SMILESCN1CCCC2CC=C(c3ccccc3)CC21
InChIInChI=1S/C16H21N/c1-17-11-5-8-14-9-10-15(12-16(14)17)13-6-3-2-4-7-13/h2-4,6-7,10,14,16H,5,8-9,11-12H2,1H3
InChIKeyVOVMTRPDEOMPNR-UHFFFAOYSA-N
XLogP3.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1,6-dimethyl-2,3,3a,4,7,7a-hexahydroindole
CID 135226698
(4aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 143862293
(4aR,8aR)-1-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 642630
1,7-dimethyl-2,3,4,4a,5,7a-hexahydrocyclopenta[b]pyridine
CID 89385946
(4-methylcyclohexa-1,5-dien-1-yl)-(1-methylpyrrolidin-2-yl)-phenylmethanol
CID 143290825
4-(1-methylpyrrolidin-2-yl)-6-phenylpyrimidine
CID 123600076
3-(1-methylpyrrolidin-2-yl)-5-phenylpyridine
CID 19694355
phenyl (4aS,8aS)-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carboxylate
CID 101244890
(4aR,8aR)-1-methyl-6-phenyl-2,3,4,4a,5,7,8,8a-octahydroquinoline-6-carbonitrile
CID 154107703
(2R,3R)-1,2-dimethyl-3-phenylpiperidine
CID 97355864
1-methyl-2-phenylazepane
CID 23447707
(4aR,10aR)-1-methyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-6,7-diol;hydrobromide
CID 66588710

Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline?
The IUPAC name of 1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline (CID 59969604) is 1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline.
What is the SMILES notation for 1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline?
The canonical SMILES for 1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline is CN1CCCC2CC=C(c3ccccc3)CC21.
What is the InChIKey of 1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline?
The InChIKey is VOVMTRPDEOMPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N/c1-17-11-5-8-14-9-10-15(12-16(14)17)13-6-3-2-4-7-13/h2-4,6-7,10,14,16H,5,8-9,11-12H2,1H3.
What are the key properties of 1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline?
1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline has a molecular weight of 227.35 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-phenyl-3,4,4a,5,8,8a-hexahydro-2H-quinoline is sourced from PubChem (CID 59969604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).