N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine

C16H19BrClNOS — CID 63486006

IUPACN-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(OCc2cc(Br)cs2)c(Cl)c1
InChIInChI=1S/C16H19BrClNOS/c1-11(2)7-19-8-12-3-4-16(15(18)5-12)20-9-14-6-13(17)10-21-14/h3-6,10-11,19H,7-9H2,1-2H3
InChIKeyMDVVGONFIFZAQI-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.49
Rot. Bonds7

About N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine

N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63486006) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
PubChem CID63486006
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(OCc2cc(Br)cs2)c(Cl)c1
InChIInChI=1S/C16H19BrClNOS/c1-11(2)7-19-8-12-3-4-16(15(18)5-12)20-9-14-6-13(17)10-21-14/h3-6,10-11,19H,7-9H2,1-2H3
InChIKeyMDVVGONFIFZAQI-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-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114319974
1-[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]ethanamine
CID 113389706
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[3-bromo-4-[(4-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methoxyethanamine
CID 63062514
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 132843627
N-[[3-chloro-4-(ethoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 65369848
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
CID 63056516
N-[[5-[(4-bromo-2-chlorophenoxy)methyl]furan-2-yl]methyl]-2-methylpropan-1-amine
CID 63496647
N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-fluorophenyl]methyl]propan-2-amine
CID 107687443
N-[[4-(2-bromophenoxy)-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 81145933
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-chlorophenyl]methyl]propan-2-amine
CID 63501318
N-[[5-[(2,4-dichlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
CID 63498761

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine (CID 63486006) is N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(OCc2cc(Br)cs2)c(Cl)c1.
What is the InChIKey of N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is MDVVGONFIFZAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-11(2)7-19-8-12-3-4-16(15(18)5-12)20-9-14-6-13(17)10-21-14/h3-6,10-11,19H,7-9H2,1-2H3.
What are the key properties of N-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine?
N-[[4-[(4-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-[[4-[(4-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63486006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).