N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine

C16H19BrClNOS — CID 80723571

IUPACN-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COc2cc(Br)ccc2Cl)c(C)s1
InChIInChI=1S/C16H19BrClNOS/c1-3-6-19-9-14-7-12(11(2)21-14)10-20-16-8-13(17)4-5-15(16)18/h4-5,7-8,19H,3,6,9-10H2,1-2H3
InChIKeyLVGPCQVGYUNJPW-UHFFFAOYSA-N
MW388.76 g/mol
LogP5.55
Rot. Bonds7

About N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine

N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine (PubChem CID 80723571) has the molecular formula C16H19BrClNOS and a molecular weight of 388.76 g/mol. Its IUPAC name is N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
PubChem CID80723571
Molecular FormulaC16H19BrClNOS
Molecular Weight388.76 g/mol
Exact Mass387.01
IUPAC NameN-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(COc2cc(Br)ccc2Cl)c(C)s1
InChIInChI=1S/C16H19BrClNOS/c1-3-6-19-9-14-7-12(11(2)21-14)10-20-16-8-13(17)4-5-15(16)18/h4-5,7-8,19H,3,6,9-10H2,1-2H3
InChIKeyLVGPCQVGYUNJPW-UHFFFAOYSA-N
XLogP5.55
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 ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[(2,5-difluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80722105
N-[[5-methyl-4-[(6-methyl-3-pyridinyl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 80729782
N-[[5-methyl-4-(pyridin-3-yloxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80728873
N-[[4-[(3-chloro-2-fluorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]ethanamine
CID 116690376
N-[[5-methyl-4-(3,3,3-trifluoropropoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 82957315
N-[[5-methyl-4-[(5-methyl-1H-pyrazol-3-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 81342343
N-[[5-methyl-4-(prop-2-enoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80729235
N-[[4-(2,2-difluoroethoxymethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 82006891
N-[[5-methyl-4-[(1,3,5-trimethylpyrazol-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 80722414
1-(4-bromo-2-chlorophenyl)-N-[(4,5-dimethylthiophen-2-yl)methyl]methanamine
CID 115654593
1-[4-[(4-bromophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
CID 80728966
1-[4-[(2,4-dichlorophenoxy)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
CID 80729282

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine (CID 80723571) is N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(COc2cc(Br)ccc2Cl)c(C)s1.
What is the InChIKey of N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
The InChIKey is LVGPCQVGYUNJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNOS/c1-3-6-19-9-14-7-12(11(2)21-14)10-20-16-8-13(17)4-5-15(16)18/h4-5,7-8,19H,3,6,9-10H2,1-2H3.
What are the key properties of N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine?
N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine has a molecular weight of 388.76 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(5-bromo-2-chlorophenoxy)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80723571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).