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

C16H24BrNO2S — CID 103524435

IUPACN-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Br)c1OC)C1(C)CCCS1
InChIInChI=1S/C16H24BrNO2S/c1-5-18-15(16(2)9-6-10-21-16)11-7-8-12(19-3)13(17)14(11)20-4/h7-8,15,18H,5-6,9-10H2,1-4H3
InChIKeyAYIVDBHGJCDETL-UHFFFAOYSA-N
MW374.34 g/mol
LogP4.40
Rot. Bonds6

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

N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine (PubChem CID 103524435) has the molecular formula C16H24BrNO2S and a molecular weight of 374.34 g/mol. Its IUPAC name is N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
PubChem CID103524435
Molecular FormulaC16H24BrNO2S
Molecular Weight374.34 g/mol
Exact Mass373.07
IUPAC NameN-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(OC)c(Br)c1OC)C1(C)CCCS1
InChIInChI=1S/C16H24BrNO2S/c1-5-18-15(16(2)9-6-10-21-16)11-7-8-12(19-3)13(17)14(11)20-4/h7-8,15,18H,5-6,9-10H2,1-4H3
InChIKeyAYIVDBHGJCDETL-UHFFFAOYSA-N
XLogP4.40
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 105179032
N-[(3-methoxy-2-pyridinyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 114054541
N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 105164486
N-[(3-bromo-2,4-dimethoxyphenyl)-(1,4-dithian-2-yl)methyl]ethanamine
CID 103523466
1-(3-bromo-2,4-dimethoxyphenyl)-2-ethoxy-N-ethylethanamine
CID 103523415
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethyl-2-methoxy-2-methylpropan-1-amine
CID 103523448
N-[[4-bromo-1-(2-methoxyethyl)pyrazol-5-yl]-(2-methylthiolan-2-yl)methyl]ethanamine
CID 105184226
1-(3-bromo-2,4-dimethoxyphenyl)-N-ethylbut-3-en-1-amine
CID 103523550
1-(3-bromo-2,4-dimethoxyphenyl)-2,2-diethoxy-N-methylethanamine
CID 103523455
N-[(3-bromo-2,4-dimethoxyphenyl)-(3-methylcyclopentyl)methyl]ethanamine
CID 103523411
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

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine (CID 103524435) is N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine is CCNC(c1ccc(OC)c(Br)c1OC)C1(C)CCCS1.
What is the InChIKey of N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
The InChIKey is AYIVDBHGJCDETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2S/c1-5-18-15(16(2)9-6-10-21-16)11-7-8-12(19-3)13(17)14(11)20-4/h7-8,15,18H,5-6,9-10H2,1-4H3.
What are the key properties of N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine has a molecular weight of 374.34 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 103524435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).