N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine

C24H25NOS — CID 12614437

IUPACN-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine
SMILESc1ccc(CCNCCSC2Cc3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C24H25NOS/c1-2-8-19(9-3-1)14-15-25-16-17-27-24-18-20-10-4-6-12-22(20)26-23-13-7-5-11-21(23)24/h1-13,24-25H,14-18H2
InChIKeyJWUDKWQABAVGKE-UHFFFAOYSA-N
MW375.54 g/mol
LogP5.64
Rot. Bonds7

About N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine

N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine (PubChem CID 12614437) has the molecular formula C24H25NOS and a molecular weight of 375.54 g/mol. Its IUPAC name is N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine
PubChem CID12614437
Molecular FormulaC24H25NOS
Molecular Weight375.54 g/mol
Exact Mass375.17
IUPAC NameN-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine
SMILESc1ccc(CCNCCSC2Cc3ccccc3Oc3ccccc32)cc1
InChIInChI=1S/C24H25NOS/c1-2-8-19(9-3-1)14-15-25-16-17-27-24-18-20-10-4-6-12-22(20)26-23-13-7-5-11-21(23)24/h1-13,24-25H,14-18H2
InChIKeyJWUDKWQABAVGKE-UHFFFAOYSA-N
XLogP5.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.54
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Fluradoline
CID 6917740
(+/-)-2-(4''-Benzyloxyphenyl)thiomorpholine
CID 46233269
2-((4-Ethoxyphenyl)Diphenylmethylthio)Ethanamine
CID 71582936
3-(11h-Dibenzo[b,f][1,4]oxathiepin-11-yl)-n-methylpropan-1-amine
CID 54859
2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]-N-methylethanamine
CID 12522516
10-[beta-(Dimethylamino)ethylthio]dibenz[b,f]oxepin
CID 12614416
Ethanamine, 2-[(10,11-dihydrodibenz[b,f]oxepin-10-yl)thio]-N,N-dimethyl-
CID 12614429
2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N,N-diethylethanamine
CID 12614439
2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-methylethanamine
CID 12614449
N-[2-[(3-fluoro-5,6-dihydrobenzo[b][1]benzoxepin-5-yl)sulfanyl]ethyl]-2-phenylethanamine
CID 12614458
2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)-N-ethylethanamine
CID 12614460
4-[2-(5,6-Dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]morpholine
CID 12614467

Frequently Asked Questions

What is the IUPAC name of N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine?
The IUPAC name of N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine (CID 12614437) is N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine.
What is the SMILES notation for N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine?
The canonical SMILES for N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine is c1ccc(CCNCCSC2Cc3ccccc3Oc3ccccc32)cc1.
What is the InChIKey of N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine?
The InChIKey is JWUDKWQABAVGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NOS/c1-2-8-19(9-3-1)14-15-25-16-17-27-24-18-20-10-4-6-12-22(20)26-23-13-7-5-11-21(23)24/h1-13,24-25H,14-18H2.
What are the key properties of N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine?
N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine has a molecular weight of 375.54 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5,6-dihydrobenzo[b][1]benzoxepin-5-ylsulfanyl)ethyl]-2-phenylethanamine is sourced from PubChem (CID 12614437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).