1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine

C13H17N — CID 57110420

IUPAC1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine
SMILESCN1C=CC(c2ccccc2)CCC1
InChIInChI=1S/C13H17N/c1-14-10-5-8-13(9-11-14)12-6-3-2-4-7-12/h2-4,6-7,9,11,13H,5,8,10H2,1H3
InChIKeyDPEVBKLLAWVQCX-UHFFFAOYSA-N
MW187.29 g/mol
LogP3.01
Rot. Bonds1

About 1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine

1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine (PubChem CID 57110420) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is 1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine.

Molecular Properties

Compound Name1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine
PubChem CID57110420
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine
SMILESCN1C=CC(c2ccccc2)CCC1
InChIInChI=1S/C13H17N/c1-14-10-5-8-13(9-11-14)12-6-3-2-4-7-12/h2-4,6-7,9,11,13H,5,8,10H2,1H3
InChIKeyDPEVBKLLAWVQCX-UHFFFAOYSA-N
XLogP3.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(2S,3S)-1,3-dimethyl-2-phenylpiperidine
CID 97355849
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1-methyl-2-phenylazetidine
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(3R,4R)-1,3-dimethyl-4-phenylazepane
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1-methyl-2-phenylazepane
CID 23447707
cyclohexyl(phenyl)iodanium
CID 87308360
3-phenyl-1-propylpiperidine
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Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine?
The IUPAC name of 1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine (CID 57110420) is 1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine.
What is the SMILES notation for 1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine?
The canonical SMILES for 1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine is CN1C=CC(c2ccccc2)CCC1.
What is the InChIKey of 1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine?
The InChIKey is DPEVBKLLAWVQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N/c1-14-10-5-8-13(9-11-14)12-6-3-2-4-7-12/h2-4,6-7,9,11,13H,5,8,10H2,1H3.
What are the key properties of 1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine?
1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine has a molecular weight of 187.29 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-phenyl-2,3,4,5-tetrahydroazepine is sourced from PubChem (CID 57110420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).