N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine

C16H19BrClNOS — CID 114319974

IUPACN-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1c(Cl)cccc1OCc1cc(Br)cs1
InChIInChI=1S/C16H19BrClNOS/c1-11(2)7-19-8-14-15(18)4-3-5-16(14)20-9-13-6-12(17)10-21-13/h3-6,10-11,19H,7-9H2,1-2H3
InChIKeyMHMVQYUHBAJXKU-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.49
Rot. Bonds7

About N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine

N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 114319974) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine
PubChem CID114319974
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1c(Cl)cccc1OCc1cc(Br)cs1
InChIInChI=1S/C16H19BrClNOS/c1-11(2)7-19-8-14-15(18)4-3-5-16(14)20-9-13-6-12(17)10-21-13/h3-6,10-11,19H,7-9H2,1-2H3
InChIKeyMHMVQYUHBAJXKU-UHFFFAOYSA-N
XLogP5.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.76
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 63486006
1-(4-bromothiophen-2-yl)-N-[(2-chloro-6-methoxyphenyl)methyl]methanamine
CID 115634848
N-[[2-chloro-6-(methoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114319956
N-[(2-chloro-6-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 114320040
N-[[2-chloro-6-(pyridin-3-ylmethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114319988
N-[[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113276768
N-[(2-chloro-6-phenoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63552374
N-[[2-chloro-6-(3-chlorophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63552562
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile
CID 79032659
5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 114320034
4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114319981
(1S)-1-[2-[(4-bromothiophen-2-yl)methoxy]phenyl]ethanamine
CID 78936454

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine (CID 114319974) is N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1c(Cl)cccc1OCc1cc(Br)cs1.
What is the InChIKey of N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is MHMVQYUHBAJXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-11(2)7-19-8-14-15(18)4-3-5-16(14)20-9-13-6-12(17)10-21-13/h3-6,10-11,19H,7-9H2,1-2H3.
What are the key properties of N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine?
N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 388.76 g/mol, XLogP of 5.49, 7 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]-6-chlorophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114319974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).