N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine

C17H27NS2 — CID 116544805

IUPACN-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine
SMILESCCNC(c1cccc(CC(C)C)c1)C1CSCCS1
InChIInChI=1S/C17H27NS2/c1-4-18-17(16-12-19-8-9-20-16)15-7-5-6-14(11-15)10-13(2)3/h5-7,11,13,16-18H,4,8-10,12H2,1-3H3
InChIKeyWCSUBRHQBYSZFR-UHFFFAOYSA-N
MW309.54 g/mol
LogP4.38
Rot. Bonds6

About N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine

N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine (PubChem CID 116544805) has the molecular formula C17H27NS2 and a molecular weight of 309.54 g/mol. Its IUPAC name is N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine
PubChem CID116544805
Molecular FormulaC17H27NS2
Molecular Weight309.54 g/mol
Exact Mass309.16
IUPAC NameN-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine
SMILESCCNC(c1cccc(CC(C)C)c1)C1CSCCS1
InChIInChI=1S/C17H27NS2/c1-4-18-17(16-12-19-8-9-20-16)15-7-5-6-14(11-15)10-13(2)3/h5-7,11,13,16-18H,4,8-10,12H2,1-3H3
InChIKeyWCSUBRHQBYSZFR-UHFFFAOYSA-N
XLogP4.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.54
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dithian-2-yl)-N-ethyl-2-(3-methylphenyl)ethanamine
CID 79971420
N-[[3-(2-methylpropyl)phenyl]-(thiolan-3-yl)methyl]propan-1-amine
CID 105188104
[[3-(2-methylpropyl)phenyl]-(thian-2-yl)methyl]hydrazine
CID 105255948
N-[(5-methyloxolan-2-yl)-[3-(2-methylpropyl)phenyl]methyl]ethanamine
CID 105050748
N-[(3-methylcyclohexyl)-[3-(2-methylpropyl)phenyl]methyl]ethanamine
CID 116544173
[3-(2-methylpropyl)phenyl]-(thiolan-2-yl)methanamine
CID 116544898
N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114729990
1-(1,4-dithian-2-yl)-2-(3-methylphenyl)ethanamine
CID 79971754
[1-(1,4-dithian-2-yl)-2-(3-methylphenyl)ethyl]hydrazine
CID 105249241
N-[(3-fluorophenyl)-[3-(2-methylpropyl)phenyl]methyl]ethanamine
CID 116543854
N-ethyl-3-methyl-1-[3-(2-methylpropyl)phenyl]pentan-1-amine
CID 105050715
2-cyclopropyl-N-ethyl-2-methoxy-1-[3-(2-methylpropyl)phenyl]ethanamine
CID 116722482

Frequently Asked Questions

What is the IUPAC name of N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine (CID 116544805) is N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine is CCNC(c1cccc(CC(C)C)c1)C1CSCCS1.
What is the InChIKey of N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine?
The InChIKey is WCSUBRHQBYSZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NS2/c1-4-18-17(16-12-19-8-9-20-16)15-7-5-6-14(11-15)10-13(2)3/h5-7,11,13,16-18H,4,8-10,12H2,1-3H3.
What are the key properties of N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine?
N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine has a molecular weight of 309.54 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,4-dithian-2-yl-[3-(2-methylpropyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 116544805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).