N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine

C15H17BrClNS — CID 107096496

IUPACN-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1cccc(Cl)c1C
InChIInChI=1S/C15H17BrClNS/c1-3-9-18-15(13-7-8-14(16)19-13)11-5-4-6-12(17)10(11)2/h4-8,15,18H,3,9H2,1-2H3
InChIKeyUMNBYLHFLSKCIX-UHFFFAOYSA-N
MW358.73 g/mol
LogP5.56
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine

N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine (PubChem CID 107096496) has the molecular formula C15H17BrClNS and a molecular weight of 358.73 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
PubChem CID107096496
Molecular FormulaC15H17BrClNS
Molecular Weight358.73 g/mol
Exact Mass357.00
IUPAC NameN-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Br)s1)c1cccc(Cl)c1C
InChIInChI=1S/C15H17BrClNS/c1-3-9-18-15(13-7-8-14(16)19-13)11-5-4-6-12(17)10(11)2/h4-8,15,18H,3,9H2,1-2H3
InChIKeyUMNBYLHFLSKCIX-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.73
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromothiophen-2-yl)-(2,6-dichlorophenyl)methyl]propan-1-amine
CID 63502746
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107096598
N-[(5-bromo-2-methylthiophen-3-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine
CID 107096564
N-[(3-chloro-2-methylphenyl)-(2-chlorophenyl)methyl]propan-1-amine
CID 107102062
N-[(5-bromothiophen-2-yl)-(2-fluorophenyl)methyl]propan-1-amine
CID 61102833
N-[(3-chloro-2-methylphenyl)-(2,3-dimethylphenyl)methyl]propan-1-amine
CID 107102258
N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 80532243
2-bromo-5-[chloro-(3-chloro-2-methylphenyl)methyl]thiophene
CID 107099110
N-[(5-bromothiophen-2-yl)-(2,4-dimethylphenyl)methyl]propan-1-amine
CID 43495485
N-[(2,3-dichlorophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 43494394
N-[(2,6-dichlorophenyl)-(5-methylthiophen-2-yl)methyl]propan-1-amine
CID 43494208
N-[(5-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237372

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine (CID 107096496) is N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine is CCCNC(c1ccc(Br)s1)c1cccc(Cl)c1C.
What is the InChIKey of N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine?
The InChIKey is UMNBYLHFLSKCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClNS/c1-3-9-18-15(13-7-8-14(16)19-13)11-5-4-6-12(17)10(11)2/h4-8,15,18H,3,9H2,1-2H3.
What are the key properties of N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine?
N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine has a molecular weight of 358.73 g/mol, XLogP of 5.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)-(3-chloro-2-methylphenyl)methyl]propan-1-amine is sourced from PubChem (CID 107096496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).