1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine

C17H22BrNOS — CID 63422250

IUPAC1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine
SMILESCCc1ccc(COc2ccc(CC(N)CC)cc2Br)s1
InChIInChI=1S/C17H22BrNOS/c1-3-13(19)9-12-5-8-17(16(18)10-12)20-11-15-7-6-14(4-2)21-15/h5-8,10,13H,3-4,9,11,19H2,1-2H3
InChIKeyCHNCSDXRSYYXAV-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.93
Rot. Bonds7

About 1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine

1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine (PubChem CID 63422250) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is 1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine
PubChem CID63422250
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC Name1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine
SMILESCCc1ccc(COc2ccc(CC(N)CC)cc2Br)s1
InChIInChI=1S/C17H22BrNOS/c1-3-13(19)9-12-5-8-17(16(18)10-12)20-11-15-7-6-14(4-2)21-15/h5-8,10,13H,3-4,9,11,19H2,1-2H3
InChIKeyCHNCSDXRSYYXAV-UHFFFAOYSA-N
XLogP4.93
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-bromo-4-[(5-chlorothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63421902
1-[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 63422163
1-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]butan-2-amine
CID 63421771
1-[3-bromo-4-(1,3-thiazol-4-ylmethoxy)phenyl]butan-2-amine
CID 55146768
1-[3-bromo-4-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]butan-2-amine
CID 63050827
1-[3-bromo-4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]butan-2-amine
CID 63052191
1-[4-[(5-bromothiophen-2-yl)methoxy]phenyl]butan-2-amine
CID 54930396
methyl 2-[4-(2-aminobutyl)-2-bromophenoxy]acetate
CID 63052363
1-[3-bromo-4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]butan-2-amine
CID 63050993
1-[3-bromo-4-(oxolan-3-ylmethoxy)phenyl]butan-2-amine
CID 63052364
(1S)-1-[5-bromo-2-[(5-ethylthiophen-2-yl)methoxy]phenyl]ethanamine
CID 78937365
1-[3-bromo-4-(2-pyridin-4-ylethoxy)phenyl]butan-2-amine
CID 63051166

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine?
The IUPAC name of 1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine (CID 63422250) is 1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine?
The canonical SMILES for 1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine is CCc1ccc(COc2ccc(CC(N)CC)cc2Br)s1.
What is the InChIKey of 1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine?
The InChIKey is CHNCSDXRSYYXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c1-3-13(19)9-12-5-8-17(16(18)10-12)20-11-15-7-6-14(4-2)21-15/h5-8,10,13H,3-4,9,11,19H2,1-2H3.
What are the key properties of 1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine?
1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine has a molecular weight of 368.34 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-[(5-ethylthiophen-2-yl)methoxy]phenyl]butan-2-amine is sourced from PubChem (CID 63422250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).