N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine

C16H20BrNOS — CID 43612823

IUPACN-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine
SMILESCC(C)Oc1ccccc1C(C)NCc1cc(Br)cs1
InChIInChI=1S/C16H20BrNOS/c1-11(2)19-16-7-5-4-6-15(16)12(3)18-9-14-8-13(17)10-20-14/h4-8,10-12,18H,9H2,1-3H3
InChIKeyLZHNZMKESCIDHW-UHFFFAOYSA-N
MW354.31 g/mol
LogP5.15
Rot. Bonds6

About N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine

N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine (PubChem CID 43612823) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine
PubChem CID43612823
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine
SMILESCC(C)Oc1ccccc1C(C)NCc1cc(Br)cs1
InChIInChI=1S/C16H20BrNOS/c1-11(2)19-16-7-5-4-6-15(16)12(3)18-9-14-8-13(17)10-20-14/h4-8,10-12,18H,9H2,1-3H3
InChIKeyLZHNZMKESCIDHW-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.31
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 43085346
5-[[1-(2-methoxyphenyl)ethylamino]methyl]thiophene-3-carbonitrile
CID 79545419
(1S)-N-[(4-bromothiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 28833552
1-(2-propan-2-yloxyphenyl)-N-(1,3-thiazol-4-ylmethyl)ethanamine
CID 61169849
1-(2-propan-2-yloxyphenyl)-N-(thiadiazol-4-ylmethyl)ethanamine
CID 43735008
1-(4-bromothiophen-2-yl)-N-[(4-bromothiophen-2-yl)methyl]ethanamine
CID 107167279
N-(cyclopropylmethyl)-1-(2-propan-2-yloxyphenyl)ethanamine
CID 43735006
N-[(4-bromothiophen-2-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43223373
1-[2-(difluoromethoxy)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 43204729
N-[(4-bromothiophen-2-yl)methyl]-1-(3,4-dimethoxyphenyl)ethanamine
CID 60961440
N-[(5-bromothiophen-3-yl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 43431978
(2R)-N-[(4-bromothiophen-2-yl)methyl]-4-phenylbutan-2-amine
CID 28833188

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine (CID 43612823) is N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine is CC(C)Oc1ccccc1C(C)NCc1cc(Br)cs1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine?
The InChIKey is LZHNZMKESCIDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-11(2)19-16-7-5-4-6-15(16)12(3)18-9-14-8-13(17)10-20-14/h4-8,10-12,18H,9H2,1-3H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine?
N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine has a molecular weight of 354.31 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-1-(2-propan-2-yloxyphenyl)ethanamine is sourced from PubChem (CID 43612823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).