N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine

C16H19BrClNOS — CID 115954849

IUPACN-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Cl)c1OCc1ccc(Br)s1
InChIInChI=1S/C16H19BrClNOS/c1-11(2)8-19-9-12-4-3-5-14(18)16(12)20-10-13-6-7-15(17)21-13/h3-7,11,19H,8-10H2,1-2H3
InChIKeyRAGSSHZIJZAFSZ-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.49
Rot. Bonds7

About N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine

N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 115954849) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
PubChem CID115954849
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Cl)c1OCc1ccc(Br)s1
InChIInChI=1S/C16H19BrClNOS/c1-11(2)8-19-9-12-4-3-5-14(18)16(12)20-10-13-6-7-15(17)21-13/h3-7,11,19H,8-10H2,1-2H3
InChIKeyRAGSSHZIJZAFSZ-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-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 63486876
N-[[3-chloro-2-(cyclopropylmethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 106929415
N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 112610511
N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine
CID 115952833
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 112610532
N-[[3-chloro-2-[(3-methylimidazol-4-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 115954826
1-[(5-bromothiophen-2-yl)methylamino]-3-(2,6-dichlorophenoxy)propan-2-ol
CID 60744187
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]-N-methylacetamide
CID 112610545
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
N-[[2-(2-butoxyethoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954772
propan-2-yl 2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 115954842
1-[2-[(5-bromothiophen-2-yl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine
CID 60882456

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine (CID 115954849) is N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(Cl)c1OCc1ccc(Br)s1.
What is the InChIKey of N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is RAGSSHZIJZAFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-11(2)8-19-9-12-4-3-5-14(18)16(12)20-10-13-6-7-15(17)21-13/h3-7,11,19H,8-10H2,1-2H3.
What are the key properties of N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-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-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 115954849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).