1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine

C14H15BrClNS — CID 79420232

IUPAC1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCC(NCc1cc(Cl)cs1)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrClNS/c1-2-14(10-3-5-11(15)6-4-10)17-8-13-7-12(16)9-18-13/h3-7,9,14,17H,2,8H2,1H3
InChIKeyKEPWFOKUDSSBLB-UHFFFAOYSA-N
MW344.71 g/mol
LogP5.40
Rot. Bonds5

About 1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine

1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine (PubChem CID 79420232) has the molecular formula C14H15BrClNS and a molecular weight of 344.71 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine
PubChem CID79420232
Molecular FormulaC14H15BrClNS
Molecular Weight344.71 g/mol
Exact Mass342.98
IUPAC Name1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCC(NCc1cc(Cl)cs1)c1ccc(Br)cc1
InChIInChI=1S/C14H15BrClNS/c1-2-14(10-3-5-11(15)6-4-10)17-8-13-7-12(16)9-18-13/h3-7,9,14,17H,2,8H2,1H3
InChIKeyKEPWFOKUDSSBLB-UHFFFAOYSA-N
XLogP5.40
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 ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-(3-chlorophenyl)propan-1-amine
CID 43674094
1-(4-bromophenyl)-N-[(5-chlorofuran-2-yl)methyl]propan-1-amine
CID 60664059
(1R)-1-(4-chlorophenyl)-N-[(4-chlorothiophen-2-yl)methyl]ethanamine
CID 81352477
N-[(4-chlorothiophen-2-yl)methyl]-1-(4-ethylphenyl)ethanamine
CID 79419624
2-[[1-(4-bromophenyl)propylamino]methyl]-4,6-dichlorophenol
CID 43692342
1-(4-bromophenyl)-N-[(4-methyl-1,3-thiazol-5-yl)methyl]propan-1-amine
CID 63279798
5-[(1-phenylpropylamino)methyl]thiophene-3-carbonitrile
CID 79553082
N-[(4-chlorothiophen-2-yl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 79419866
5-[[1-(4-bromophenyl)propylamino]methyl]thiophene-2-carbonitrile
CID 115675377
1-(4-bromophenyl)-N-(1,3-thiazol-4-ylmethyl)propan-1-amine
CID 60696428
1-(4-bromophenyl)-N-(1,2-oxazol-5-ylmethyl)propan-1-amine
CID 103605430
1-(4-bromophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 103787159

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of 1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine (CID 79420232) is 1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for 1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine is CCC(NCc1cc(Cl)cs1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is KEPWFOKUDSSBLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrClNS/c1-2-14(10-3-5-11(15)6-4-10)17-8-13-7-12(16)9-18-13/h3-7,9,14,17H,2,8H2,1H3.
What are the key properties of 1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine?
1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 344.71 g/mol, XLogP of 5.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(4-chlorothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 79420232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).