1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine

C16H19N — CID 173147188

IUPAC1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine
SMILESCc1ccc(C2=CC(N3CCC3)=CCC2)cc1
InChIInChI=1S/C16H19N/c1-13-6-8-14(9-7-13)15-4-2-5-16(12-15)17-10-3-11-17/h5-9,12H,2-4,10-11H2,1H3
InChIKeyBJBZFCIMIQSUCT-UHFFFAOYSA-N
MW225.34 g/mol
LogP3.76
Rot. Bonds2

About 1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine

1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine (PubChem CID 173147188) has the molecular formula C16H19N and a molecular weight of 225.34 g/mol. Its IUPAC name is 1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine.

Molecular Properties

Compound Name1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine
PubChem CID173147188
Molecular FormulaC16H19N
Molecular Weight225.34 g/mol
Exact Mass225.15
IUPAC Name1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine
SMILESCc1ccc(C2=CC(N3CCC3)=CCC2)cc1
InChIInChI=1S/C16H19N/c1-13-6-8-14(9-7-13)15-4-2-5-16(12-15)17-10-3-11-17/h5-9,12H,2-4,10-11H2,1H3
InChIKeyBJBZFCIMIQSUCT-UHFFFAOYSA-N
XLogP3.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]pyrrolidine
CID 173147482
3-(3-piperidin-1-ylcyclohexa-1,3-dien-1-yl)pyridine
CID 22758233
butane;1-(cyclobuten-1-yl)-4-methylbenzene;ethane
CID 145163186
1-(5-bromocyclohexa-1,5-dien-1-yl)piperidine
CID 173233336
1,3-bis(4-methylphenyl)-1,3-diazinane
CID 22020050
1-(cyclobuten-1-yl)-4-methyl-2-(trifluoromethyl)benzene
CID 159168162
CID 161488544
CID 161488544
1-bromo-2-methyl-4-(3-methylcyclohexa-1,3-dien-1-yl)benzene
CID 173119276
1-methyl-5-(4-methylphenyl)-2,3-dihydropyrrole
CID 102036789
2-(4-methylphenyl)-4-(5-phenylcyclohexa-1,5-dien-1-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 144646007
1-chloro-4-(3-methoxycyclohexa-1,3-dien-1-yl)benzene
CID 22415210
3-(3-methylcyclohexa-1,3-dien-1-yl)thiophene
CID 145460743

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine?
The IUPAC name of 1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine (CID 173147188) is 1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine.
What is the SMILES notation for 1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine?
The canonical SMILES for 1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine is Cc1ccc(C2=CC(N3CCC3)=CCC2)cc1.
What is the InChIKey of 1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine?
The InChIKey is BJBZFCIMIQSUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N/c1-13-6-8-14(9-7-13)15-4-2-5-16(12-15)17-10-3-11-17/h5-9,12H,2-4,10-11H2,1H3.
What are the key properties of 1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine?
1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine has a molecular weight of 225.34 g/mol, XLogP of 3.76, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methylphenyl)cyclohexa-1,5-dien-1-yl]azetidine is sourced from PubChem (CID 173147188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).