N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine

C14H15BrClNS — CID 80532040

IUPACN-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
SMILESCCCNC(c1ccccc1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C14H15BrClNS/c1-2-8-17-13(10-6-4-3-5-7-10)12-9-11(16)14(15)18-12/h3-7,9,13,17H,2,8H2,1H3
InChIKeySRNWWKFKWVSHFI-UHFFFAOYSA-N
MW344.71 g/mol
LogP5.25
Rot. Bonds5

About N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine

N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine (PubChem CID 80532040) has the molecular formula C14H15BrClNS and a molecular weight of 344.71 g/mol. Its IUPAC name is N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
PubChem CID80532040
Molecular FormulaC14H15BrClNS
Molecular Weight344.71 g/mol
Exact Mass342.98
IUPAC NameN-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
SMILESCCCNC(c1ccccc1)c1cc(Cl)c(Br)s1
InChIInChI=1S/C14H15BrClNS/c1-2-8-17-13(10-6-4-3-5-7-10)12-9-11(16)14(15)18-12/h3-7,9,13,17H,2,8H2,1H3
InChIKeySRNWWKFKWVSHFI-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.71
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-4-chlorothiophen-2-yl)-(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 80532243
N-[(5-bromo-4-chlorothiophen-2-yl)-(3-fluoro-4-methylphenyl)methyl]propan-1-amine
CID 80532108
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2-chlorophenyl)ethyl]propan-1-amine
CID 80532042
N-[(5-bromo-4-methylthiophen-2-yl)-(3,4-dichlorophenyl)methyl]propan-1-amine
CID 79982180
N-[(4,5-dibromothiophen-2-yl)-phenylmethyl]ethanamine
CID 80533895
N-[1-benzothiophen-2-yl-(5-bromo-4-chlorothiophen-2-yl)methyl]ethanamine
CID 80531171
N-[(4-chloro-3-fluorophenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107998849
N-[(4,5-dibromothiophen-2-yl)-(4-iodophenyl)methyl]propan-1-amine
CID 80535599
N-[(5-bromo-4-chlorothiophen-2-yl)-cycloheptylmethyl]propan-1-amine
CID 80532063
N-[(3-chloro-2-methylphenyl)-(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 107096598
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(2,6-difluorophenyl)ethyl]propan-1-amine
CID 80531060
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-(4-methylphenyl)ethyl]propan-1-amine
CID 80532155

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine (CID 80532040) is N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine is CCCNC(c1ccccc1)c1cc(Cl)c(Br)s1.
What is the InChIKey of N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine?
The InChIKey is SRNWWKFKWVSHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNS/c1-2-8-17-13(10-6-4-3-5-7-10)12-9-11(16)14(15)18-12/h3-7,9,13,17H,2,8H2,1H3.
What are the key properties of N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine?
N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine has a molecular weight of 344.71 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine is sourced from PubChem (CID 80532040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).