N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine

C15H18ClNOS2 — CID 114729990

IUPACN-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cccc(Cl)c2o1)C1CSCCS1
InChIInChI=1S/C15H18ClNOS2/c1-2-17-14(13-9-19-6-7-20-13)12-8-10-4-3-5-11(16)15(10)18-12/h3-5,8,13-14,17H,2,6-7,9H2,1H3
InChIKeyXNZHUKNVRADRFF-UHFFFAOYSA-N
MW327.90 g/mol
LogP4.59
Rot. Bonds4

About N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine

N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 114729990) has the molecular formula C15H18ClNOS2 and a molecular weight of 327.90 g/mol. Its IUPAC name is N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine
PubChem CID114729990
Molecular FormulaC15H18ClNOS2
Molecular Weight327.90 g/mol
Exact Mass327.05
IUPAC NameN-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1cc2cccc(Cl)c2o1)C1CSCCS1
InChIInChI=1S/C15H18ClNOS2/c1-2-17-14(13-9-19-6-7-20-13)12-8-10-4-3-5-11(16)15(10)18-12/h3-5,8,13-14,17H,2,6-7,9H2,1H3
InChIKeyXNZHUKNVRADRFF-UHFFFAOYSA-N
XLogP4.59
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.90
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1,4-dithian-2-yl-(7-methyl-1-benzofuran-2-yl)methyl]propan-1-amine
CID 114729996
N-[(7-chloro-1-benzofuran-2-yl)-(2,2,3,3-tetramethylcyclopropyl)methyl]ethanamine
CID 105048624
1-(7-chloro-1-benzofuran-2-yl)-N-methyl-1-(3-methyl-1,4-dithian-2-yl)methanamine
CID 114730533
1-(7-chloro-1-benzofuran-2-yl)-2-cyclopropyl-N-ethylpropan-1-amine
CID 105048494
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-4-methylpentan-1-amine
CID 114728128
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-2,3-dimethylbutan-1-amine
CID 105048673
2-(2-chlorophenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79965548
N-[(7-fluoro-1-benzofuran-2-yl)-(3-methyl-1,4-dithian-2-yl)methyl]ethanamine
CID 114730541
4-(7-chloro-1-benzofuran-2-yl)-N-ethylpentan-2-amine
CID 114733575
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-3-methylbutan-1-amine
CID 114727840
1-(7-chloro-1-benzofuran-2-yl)-N-ethyl-N',N'-dimethylpropane-1,3-diamine
CID 114730512
N-[cyclopropyl-(6,7-dichloro-1-benzofuran-2-yl)methyl]ethanamine
CID 65441182

Frequently Asked Questions

What is the IUPAC name of N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine (CID 114729990) is N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1cc2cccc(Cl)c2o1)C1CSCCS1.
What is the InChIKey of N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is XNZHUKNVRADRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNOS2/c1-2-17-14(13-9-19-6-7-20-13)12-8-10-4-3-5-11(16)15(10)18-12/h3-5,8,13-14,17H,2,6-7,9H2,1H3.
What are the key properties of N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine?
N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 327.90 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-chloro-1-benzofuran-2-yl)-(1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 114729990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).