2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine

C20H31NO — CID 21330681

IUPAC2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine
SMILESCC(C)Oc1cccc(C23CCCCC2CN(C)CCC3)c1
InChIInChI=1S/C20H31NO/c1-16(2)22-19-10-6-9-17(14-19)20-11-5-4-8-18(20)15-21(3)13-7-12-20/h6,9-10,14,16,18H,4-5,7-8,11-13,15H2,1-3H3
InChIKeyWTISDZRCVMPFKO-UHFFFAOYSA-N
MW301.47 g/mol
LogP4.63
Rot. Bonds3

About 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine

2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine (PubChem CID 21330681) has the molecular formula C20H31NO and a molecular weight of 301.47 g/mol. Its IUPAC name is 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine.

Molecular Properties

Compound Name2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine
PubChem CID21330681
Molecular FormulaC20H31NO
Molecular Weight301.47 g/mol
Exact Mass301.24
IUPAC Name2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine
SMILESCC(C)Oc1cccc(C23CCCCC2CN(C)CCC3)c1
InChIInChI=1S/C20H31NO/c1-16(2)22-19-10-6-9-17(14-19)20-11-5-4-8-18(20)15-21(3)13-7-12-20/h6,9-10,14,16,18H,4-5,7-8,11-13,15H2,1-3H3
InChIKeyWTISDZRCVMPFKO-UHFFFAOYSA-N
XLogP4.63
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.47
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine with MolForge

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Related Compounds

(4aS,8aS)-4a-(3-methoxyphenyl)-2-methyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 13107984
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
(4aS,8aS)-2-methyl-4a-phenyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824819
(4aS,8aS)-4a-(3-methoxyphenyl)-2-pentyl-1,3,4,5,6,7,8,8a-octahydroisoquinoline
CID 22824824
(1-methylpiperidin-3-yl)-(3-propan-2-yloxyphenyl)methanone
CID 45245966
(4aR,7aR)-2-methyl-4a-phenyl-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridine
CID 12884448
tert-butyl [(3S,4R)-1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] carbonate
CID 10546686
[1,3-dimethyl-4-(3-propan-2-yloxyphenyl)piperidin-4-yl] ethyl carbonate
CID 10914645
(3aR,7aS)-2-methyl-7a-naphthalen-2-yl-3,3a,4,5,6,7-hexahydro-1H-isoindole
CID 53391517
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502
3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine?
The IUPAC name of 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine (CID 21330681) is 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine.
What is the SMILES notation for 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine?
The canonical SMILES for 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine is CC(C)Oc1cccc(C23CCCCC2CN(C)CCC3)c1.
What is the InChIKey of 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine?
The InChIKey is WTISDZRCVMPFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO/c1-16(2)22-19-10-6-9-17(14-19)20-11-5-4-8-18(20)15-21(3)13-7-12-20/h6,9-10,14,16,18H,4-5,7-8,11-13,15H2,1-3H3.
What are the key properties of 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine?
2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine has a molecular weight of 301.47 g/mol, XLogP of 4.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5a-(3-propan-2-yloxyphenyl)-3,4,5,6,7,8,9,9a-octahydro-1H-benzo[c]azepine is sourced from PubChem (CID 21330681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).