N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine

C16H24BrNOS — CID 80626648

IUPACN-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(OC)c(Br)c1)C1CCCS1
InChIInChI=1S/C16H24BrNOS/c1-3-8-18-14(16-5-4-9-20-16)11-12-6-7-15(19-2)13(17)10-12/h6-7,10,14,16,18H,3-5,8-9,11H2,1-2H3
InChIKeyOFFSVNGXICHHPF-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.26
Rot. Bonds7

About N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine

N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine (PubChem CID 80626648) has the molecular formula C16H24BrNOS and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
PubChem CID80626648
Molecular FormulaC16H24BrNOS
Molecular Weight358.35 g/mol
Exact Mass357.08
IUPAC NameN-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(OC)c(Br)c1)C1CCCS1
InChIInChI=1S/C16H24BrNOS/c1-3-8-18-14(16-5-4-9-20-16)11-12-6-7-15(19-2)13(17)10-12/h6-7,10,14,16,18H,3-5,8-9,11H2,1-2H3
InChIKeyOFFSVNGXICHHPF-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(3-bromo-4-fluorophenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80626635
N-[2-(3-bromo-4-methoxyphenyl)-1-cyclopentylethyl]propan-1-amine
CID 63417125
N-[2-(4-ethylphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine
CID 80627216
N-[2-(2-bromo-5-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627452
N-[2-(5-chloro-2-methoxyphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80627450
N-[2-(3-bromo-4-methoxyphenyl)-1-(1,4-dioxan-2-yl)ethyl]propan-1-amine
CID 65352752
N-[2-(3-chloro-4-fluorophenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 103040343
N-[2-(3,5-dimethylphenyl)-1-(thian-2-yl)ethyl]propan-1-amine
CID 80626607
2-(3-bromo-4-methoxyphenyl)-N-ethyl-1-(2-methylcyclopentyl)ethanamine
CID 107188012
1-(3-bromo-4-methoxyphenyl)-4-methyl-N-propylpentan-2-amine
CID 63412972
3-(3-bromo-4-methoxyphenyl)-1,1,1-trifluoro-N-propylpropan-2-amine
CID 115818094
N-[1-(thian-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80626191

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine (CID 80626648) is N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(OC)c(Br)c1)C1CCCS1.
What is the InChIKey of N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
The InChIKey is OFFSVNGXICHHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNOS/c1-3-8-18-14(16-5-4-9-20-16)11-12-6-7-15(19-2)13(17)10-12/h6-7,10,14,16,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine?
N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine has a molecular weight of 358.35 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-methoxyphenyl)-1-(thiolan-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 80626648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).