N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine

C16H19BrClNOS — CID 63485288

IUPACN-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Br)ccc1OCc1ccc(Cl)s1
InChIInChI=1S/C16H19BrClNOS/c1-16(2,3)19-9-11-8-12(17)4-6-14(11)20-10-13-5-7-15(18)21-13/h4-8,19H,9-10H2,1-3H3
InChIKeySCTGVNXGLVZBSS-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.63
Rot. Bonds5

About N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine

N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63485288) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63485288
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Br)ccc1OCc1ccc(Cl)s1
InChIInChI=1S/C16H19BrClNOS/c1-16(2,3)19-9-11-8-12(17)4-6-14(11)20-10-13-5-7-15(18)21-13/h4-8,19H,9-10H2,1-3H3
InChIKeySCTGVNXGLVZBSS-UHFFFAOYSA-N
XLogP5.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.76
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-chloro-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylmethanamine
CID 60882194
N-[[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63057171
1-[4-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]-N-methylethanamine
CID 102947555
N-[[2-[(4-bromo-2-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-2-amine
CID 63496103
N-[[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 63057175
N-[[5-bromo-2-(3-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 76983199
5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]benzaldehyde
CID 28838282
N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63058191
N-[[5-bromo-2-(3-ethoxypropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 65176131
6-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]hexan-1-ol
CID 107702576
N-[[5-chloro-2-(thiophen-2-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine;hydrochloride
CID 2941503
2-chloro-5-[[4-chloro-2-(chloromethyl)phenoxy]methyl]thiophene
CID 43141982

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine (CID 63485288) is N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(Br)ccc1OCc1ccc(Cl)s1.
What is the InChIKey of N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is SCTGVNXGLVZBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-16(2,3)19-9-11-8-12(17)4-6-14(11)20-10-13-5-7-15(18)21-13/h4-8,19H,9-10H2,1-3H3.
What are the key properties of N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine?
N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 388.76 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(5-chlorothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63485288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).