N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine

C16H19BrClNS — CID 107950442

IUPACN-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)cc(Br)c1)c1cc(C)sc1C
InChIInChI=1S/C16H19BrClNS/c1-4-5-19-16(15-6-10(2)20-11(15)3)12-7-13(17)9-14(18)8-12/h6-9,16,19H,4-5H2,1-3H3
InChIKeyFXNDZXMKNCQXSZ-UHFFFAOYSA-N
MW372.76 g/mol
LogP5.87
Rot. Bonds5

About N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine

N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine (PubChem CID 107950442) has the molecular formula C16H19BrClNS and a molecular weight of 372.76 g/mol. Its IUPAC name is N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
PubChem CID107950442
Molecular FormulaC16H19BrClNS
Molecular Weight372.76 g/mol
Exact Mass371.01
IUPAC NameN-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)cc(Br)c1)c1cc(C)sc1C
InChIInChI=1S/C16H19BrClNS/c1-4-5-19-16(15-6-10(2)20-11(15)3)12-7-13(17)9-14(18)8-12/h6-9,16,19H,4-5H2,1-3H3
InChIKeyFXNDZXMKNCQXSZ-UHFFFAOYSA-N
XLogP5.87
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.76
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-5-chlorophenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 107945601
N-[(4-chloro-2-fluorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 43496871
N-[(2,4-dibromophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine
CID 107950445
N-[(3,5-dichlorophenyl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 81157391
N-[(3-bromo-5-chlorophenyl)-(cyclohepten-1-yl)methyl]propan-1-amine
CID 107947128
N-[(3-bromo-5-chlorophenyl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 107947083
N-[(3,5-dichlorophenyl)-(2,5-dichlorothiophen-3-yl)methyl]propan-1-amine
CID 43497805
1-(2,5-dimethylthiophen-3-yl)-2,2-dimethyl-N-propylpropan-1-amine
CID 43496846
N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine
CID 105010546
1-(3-bromo-5-methylphenyl)-1-(2,5-dimethylthiophen-3-yl)-N-methylmethanamine
CID 104851175
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propan-1-amine
CID 43200455
N-[(2,5-dimethylthiophen-3-yl)-(2,4,5-trimethylfuran-3-yl)methyl]propan-1-amine
CID 65152926

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine (CID 107950442) is N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine is CCCNC(c1cc(Cl)cc(Br)c1)c1cc(C)sc1C.
What is the InChIKey of N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
The InChIKey is FXNDZXMKNCQXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrClNS/c1-4-5-19-16(15-6-10(2)20-11(15)3)12-7-13(17)9-14(18)8-12/h6-9,16,19H,4-5H2,1-3H3.
What are the key properties of N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine?
N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine has a molecular weight of 372.76 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-chlorophenyl)-(2,5-dimethylthiophen-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 107950442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).