N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine

C18H29NS2 — CID 115388037

IUPACN-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine
SMILESCCNC(CCCc1ccccc1)C1SCCSC1CC
InChIInChI=1S/C18H29NS2/c1-3-17-18(21-14-13-20-17)16(19-4-2)12-8-11-15-9-6-5-7-10-15/h5-7,9-10,16-19H,3-4,8,11-14H2,1-2H3
InChIKeyQDWSMEMPVBENKW-UHFFFAOYSA-N
MW323.57 g/mol
LogP4.61
Rot. Bonds8

About N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine

N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine (PubChem CID 115388037) has the molecular formula C18H29NS2 and a molecular weight of 323.57 g/mol. Its IUPAC name is N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine
PubChem CID115388037
Molecular FormulaC18H29NS2
Molecular Weight323.57 g/mol
Exact Mass323.17
IUPAC NameN-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine
SMILESCCNC(CCCc1ccccc1)C1SCCSC1CC
InChIInChI=1S/C18H29NS2/c1-3-17-18(21-14-13-20-17)16(19-4-2)12-8-11-15-9-6-5-7-10-15/h5-7,9-10,16-19H,3-4,8,11-14H2,1-2H3
InChIKeyQDWSMEMPVBENKW-UHFFFAOYSA-N
XLogP4.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.57
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

[1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutyl]hydrazine
CID 105259775
N-ethyl-1-(3-methyl-1,4-dithian-2-yl)-3-phenylpropan-1-amine
CID 115387134
N-ethyl-1-(4-ethylcyclohexyl)-4-phenylbutan-1-amine
CID 65394984
1-(6-bicyclo[3.1.0]hexanyl)-N-ethyl-4-phenylbutan-1-amine
CID 115849575
N-ethyl-1-(oxan-4-yl)-4-phenylbutan-1-amine
CID 65334608
1-(2,2-dimethylcyclohexyl)-N-ethyl-4-phenylbutan-1-amine
CID 107188459
3-[2-(ethylamino)-2-(3-ethyl-1,4-dithian-2-yl)ethyl]pyridin-2-amine
CID 115387989
1-(3-ethyl-1,4-dithian-2-yl)-N-propylheptan-1-amine
CID 115388185
2-(2-bromo-5-fluorophenyl)-N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)ethanamine
CID 115387938
1-(3-ethyl-1,4-dithian-2-yl)-2-(3-fluorophenyl)-N-methylethanamine
CID 115387815
1-(2,2-dimethylcyclopropyl)-4-phenyl-N-propylbutan-1-amine
CID 107004361
1-(3-ethyl-1,4-dithian-2-yl)-4-methoxy-N-propylbutan-1-amine
CID 114856771

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine?
The IUPAC name of N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine (CID 115388037) is N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine.
What is the SMILES notation for N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine?
The canonical SMILES for N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine is CCNC(CCCc1ccccc1)C1SCCSC1CC.
What is the InChIKey of N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine?
The InChIKey is QDWSMEMPVBENKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NS2/c1-3-17-18(21-14-13-20-17)16(19-4-2)12-8-11-15-9-6-5-7-10-15/h5-7,9-10,16-19H,3-4,8,11-14H2,1-2H3.
What are the key properties of N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine?
N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine has a molecular weight of 323.57 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(3-ethyl-1,4-dithian-2-yl)-4-phenylbutan-1-amine is sourced from PubChem (CID 115388037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).