N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine

C15H17BrClNOS — CID 63501318

IUPACN-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1OCc1cc(Br)cs1
InChIInChI=1S/C15H17BrClNOS/c1-10(2)18-7-11-5-13(17)3-4-15(11)19-8-14-6-12(16)9-20-14/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyGKXNBVGGKPYVAX-UHFFFAOYSA-N
MW374.73 g/mol
LogP5.24
Rot. Bonds6

About N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine

N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine (PubChem CID 63501318) has the molecular formula C15H17BrClNOS and a molecular weight of 374.73 g/mol. Its IUPAC name is N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine
PubChem CID63501318
Molecular FormulaC15H17BrClNOS
Molecular Weight374.73 g/mol
Exact Mass372.99
IUPAC NameN-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cc(Cl)ccc1OCc1cc(Br)cs1
InChIInChI=1S/C15H17BrClNOS/c1-10(2)18-7-11-5-13(17)3-4-15(11)19-8-14-6-12(16)9-20-14/h3-6,9-10,18H,7-8H2,1-2H3
InChIKeyGKXNBVGGKPYVAX-UHFFFAOYSA-N
XLogP5.24
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.73
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-methylphenyl]methyl]propan-2-amine
CID 63486928
N-[[2-[(4-bromothiophen-2-yl)methoxy]-3,5-dichlorophenyl]methyl]propan-2-amine
CID 63499377
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687443
1-[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]-N-methylethanamine
CID 62073711
N-[[5-chloro-2-[(2-ethyl-1,3-thiazol-4-yl)methoxy]phenyl]methyl]propan-2-amine
CID 61484700
N-[[5-chloro-2-(2,2-difluoroethoxy)phenyl]methyl]propan-2-amine
CID 54939567
N-[(2-butoxy-5-chlorophenyl)methyl]propan-2-amine
CID 43278029
N-[[5-chloro-2-(2-methylbutoxy)phenyl]methyl]propan-2-amine
CID 63501502
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63486006
N-[(2-but-2-ynoxy-5-chlorophenyl)methyl]propan-2-amine
CID 62310320
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene
CID 63536703

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine (CID 63501318) is N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine is CC(C)NCc1cc(Cl)ccc1OCc1cc(Br)cs1.
What is the InChIKey of N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine?
The InChIKey is GKXNBVGGKPYVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNOS/c1-10(2)18-7-11-5-13(17)3-4-15(11)19-8-14-6-12(16)9-20-14/h3-6,9-10,18H,7-8H2,1-2H3.
What are the key properties of N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine?
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine has a molecular weight of 374.73 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine is sourced from PubChem (CID 63501318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).