N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine

C15H22BrNO2S2 — CID 103523466

IUPACN-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Br)c1OC)C1CSCCS1
InChIInChI=1S/C15H22BrNO2S2/c1-4-17-14(12-9-20-7-8-21-12)10-5-6-11(18-2)13(16)15(10)19-3/h5-6,12,14,17H,4,7-9H2,1-3H3
InChIKeyNFHDXSTXVJHCNS-UHFFFAOYSA-N
MW392.38 g/mol
LogP3.97
Rot. Bonds6

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

N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine (PubChem CID 103523466) has the molecular formula C15H22BrNO2S2 and a molecular weight of 392.38 g/mol. Its IUPAC name is N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
PubChem CID103523466
Molecular FormulaC15H22BrNO2S2
Molecular Weight392.38 g/mol
Exact Mass391.03
IUPAC NameN-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Br)c1OC)C1CSCCS1
InChIInChI=1S/C15H22BrNO2S2/c1-4-17-14(12-9-20-7-8-21-12)10-5-6-11(18-2)13(16)15(10)19-3/h5-6,12,14,17H,4,7-9H2,1-3H3
InChIKeyNFHDXSTXVJHCNS-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,5-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 79966705
N-[(3-bromo-2,4-dimethoxyphenyl)-(3-methylcyclopentyl)methyl]ethanamine
CID 103523411
2-(5-bromo-2-methoxyphenyl)-1-(1,4-dithian-2-yl)-N-ethylethanamine
CID 79965642
1-(1,4-dithian-2-yl)-N-ethyl-2-(2-methoxyphenyl)ethanamine
CID 79965549
1-(3-bromo-2,4-dimethoxyphenyl)-2-(1,3-dioxolan-2-yl)-N-ethylethanamine
CID 103547345
N-[(3-bromo-2,4-dimethoxyphenyl)-(1,2,5-thiadiazol-3-yl)methyl]ethanamine
CID 103524511
N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 103524435
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 103523448
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 103523415
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 103523550
N-[(4-bromo-1-ethylpyrazol-5-yl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 114658042
N-[(2-methoxy-3,4-dimethylphenyl)-(thiolan-3-yl)methyl]ethanamine
CID 103435388

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine (CID 103523466) is N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine is CCNC(c1ccc(OC)c(Br)c1OC)C1CSCCS1.
What is the InChIKey of N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine?
The InChIKey is NFHDXSTXVJHCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S2/c1-4-17-14(12-9-20-7-8-21-12)10-5-6-11(18-2)13(16)15(10)19-3/h5-6,12,14,17H,4,7-9H2,1-3H3.
What are the key properties of N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine?
N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine has a molecular weight of 392.38 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine is sourced from PubChem (CID 103523466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).