2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol

C14H16BrNO3S — CID 43751478

IUPAC2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol
SMILESCOc1ccc(NCc2ccc(Br)s2)cc1OCCO
InChIInChI=1S/C14H16BrNO3S/c1-18-12-4-2-10(8-13(12)19-7-6-17)16-9-11-3-5-14(15)20-11/h2-5,8,16-17H,6-7,9H2,1H3
InChIKeyXATIOROFBWXASO-UHFFFAOYSA-N
MW358.26 g/mol
LogP3.50
Rot. Bonds7

About 2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol

2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol (PubChem CID 43751478) has the molecular formula C14H16BrNO3S and a molecular weight of 358.26 g/mol. Its IUPAC name is 2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol.

Molecular Properties

Compound Name2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol
PubChem CID43751478
Molecular FormulaC14H16BrNO3S
Molecular Weight358.26 g/mol
Exact Mass357.00
IUPAC Name2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol
SMILESCOc1ccc(NCc2ccc(Br)s2)cc1OCCO
InChIInChI=1S/C14H16BrNO3S/c1-18-12-4-2-10(8-13(12)19-7-6-17)16-9-11-3-5-14(15)20-11/h2-5,8,16-17H,6-7,9H2,1H3
InChIKeyXATIOROFBWXASO-UHFFFAOYSA-N
XLogP3.50
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(5-bromothiophen-2-yl)methylamino]-4-methoxyphenyl]acetamide
CID 43715753
N-[(4,5-dibromothiophen-2-yl)methyl]-3,4-dimethoxyaniline
CID 102830299
5-bromo-N-[(5-bromothiophen-2-yl)methyl]-2-methoxyaniline
CID 61060847
4-bromo-3-methoxy-N-[(5-methylthiophen-2-yl)methyl]aniline
CID 79479165
4-N-[(5-bromothiophen-2-yl)methyl]-2-propan-2-yloxybenzene-1,4-diamine
CID 83002044
2-[5-[(1,5-dimethylpyrazol-4-yl)methylamino]-2-methoxyphenoxy]ethanol
CID 79568798
3-chloro-N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]-2,2-dimethylpropanamide
CID 63678845
2-hydroxyethyl N-[3-(2-hydroxyethoxy)-4-methoxyphenyl]carbamate
CID 79346534
N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
CID 43693708
N-[(5-bromothiophen-2-yl)methyl]-3-ethoxyaniline
CID 54864892
3-[3-(2-hydroxyethoxy)-4-methoxyanilino]-3-oxopropanoic acid
CID 55049598
2-[3-(2-hydroxyethoxy)-4-methoxyanilino]propanoic acid
CID 66173740

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol?
The IUPAC name of 2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol (CID 43751478) is 2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol.
What is the SMILES notation for 2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol?
The canonical SMILES for 2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol is COc1ccc(NCc2ccc(Br)s2)cc1OCCO.
What is the InChIKey of 2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol?
The InChIKey is XATIOROFBWXASO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3S/c1-18-12-4-2-10(8-13(12)19-7-6-17)16-9-11-3-5-14(15)20-11/h2-5,8,16-17H,6-7,9H2,1H3.
What are the key properties of 2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol?
2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol has a molecular weight of 358.26 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(5-bromothiophen-2-yl)methylamino]-2-methoxyphenoxy]ethanol is sourced from PubChem (CID 43751478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).