N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine

C16H19Br2NOS — CID 80532533

IUPACN-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)c1ccccc1OCC
InChIInChI=1S/C16H19Br2NOS/c1-3-9-19-15(14-10-12(17)16(18)21-14)11-7-5-6-8-13(11)20-4-2/h5-8,10,15,19H,3-4,9H2,1-2H3
InChIKeyVWEPZVPLVWCKMX-UHFFFAOYSA-N
MW433.21 g/mol
LogP5.76
Rot. Bonds7

About N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine

N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine (PubChem CID 80532533) has the molecular formula C16H19Br2NOS and a molecular weight of 433.21 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine
PubChem CID80532533
Molecular FormulaC16H19Br2NOS
Molecular Weight433.21 g/mol
Exact Mass430.96
IUPAC NameN-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)c(Br)s1)c1ccccc1OCC
InChIInChI=1S/C16H19Br2NOS/c1-3-9-19-15(14-10-12(17)16(18)21-14)11-7-5-6-8-13(11)20-4-2/h5-8,10,15,19H,3-4,9H2,1-2H3
InChIKeyVWEPZVPLVWCKMX-UHFFFAOYSA-N
XLogP5.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.21
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 80535409
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107096598
N-[1-benzothiophen-3-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 80533744
N-[(5-bromo-4-methylthiophen-2-yl)-(2-bromophenyl)methyl]propan-1-amine
CID 79992525
N-[(4,5-dibromothiophen-2-yl)-(2,6-difluorophenyl)methyl]propan-1-amine
CID 80534014
N-[1-benzofuran-2-yl-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 105043923
N-[(4,5-dibromothiophen-2-yl)-(2-methylphenyl)methyl]ethanamine
CID 80533829
N-[(2-chlorophenyl)-(2-ethoxyphenyl)methyl]propan-1-amine
CID 63415844
N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 80535599
N-[(5-bromo-4-methylthiophen-2-yl)-(2-fluoro-3-methoxyphenyl)methyl]propan-1-amine
CID 105024816
N-[(2-ethoxyphenyl)-pyridin-4-ylmethyl]propan-1-amine
CID 62802224
N-[(4,5-dibromothiophen-2-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81155911

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine (CID 80532533) is N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine is CCCNC(c1cc(Br)c(Br)s1)c1ccccc1OCC.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine?
The InChIKey is VWEPZVPLVWCKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Br2NOS/c1-3-9-19-15(14-10-12(17)16(18)21-14)11-7-5-6-8-13(11)20-4-2/h5-8,10,15,19H,3-4,9H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine?
N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine has a molecular weight of 433.21 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)-(2-ethoxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 80532533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).