N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide

C15H16BrClN2OS — CID 102831933

IUPACN-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NCc2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C15H16BrClN2OS/c1-3-14(20)19-10-5-4-9(2)13(6-10)18-8-11-7-12(16)15(17)21-11/h4-7,18H,3,8H2,1-2H3,(H,19,20)
InChIKeyUPYKFIMINWBRHM-UHFFFAOYSA-N
MW387.73 g/mol
LogP5.43
Rot. Bonds5

About N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide

N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide (PubChem CID 102831933) has the molecular formula C15H16BrClN2OS and a molecular weight of 387.73 g/mol. Its IUPAC name is N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide.

Molecular Properties

Compound NameN-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide
PubChem CID102831933
Molecular FormulaC15H16BrClN2OS
Molecular Weight387.73 g/mol
Exact Mass385.99
IUPAC NameN-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(C)c(NCc2cc(Br)c(Cl)s2)c1
InChIInChI=1S/C15H16BrClN2OS/c1-3-14(20)19-10-5-4-9(2)13(6-10)18-8-11-7-12(16)15(17)21-11/h4-7,18H,3,8H2,1-2H3,(H,19,20)
InChIKeyUPYKFIMINWBRHM-UHFFFAOYSA-N
XLogP5.43
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.73
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylbenzoic acid
CID 102833297
N-[3-[(2-bromophenyl)methylamino]-4-methylphenyl]propanamide
CID 43677290
N-[3-[(2-chlorophenyl)methylamino]-4-methylphenyl]propanamide
CID 43677249
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4-chloro-2-methylaniline
CID 102830756
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-chloro-4-methylaniline
CID 102830042
N-[3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-4-methylphenyl]propanamide
CID 64579578
N-[3-[(2-hydroxyphenyl)methylamino]-4-methylphenyl]propanamide
CID 43677282
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 102833595
N-[3-[(2-bromoacetyl)amino]-4-methylphenyl]propanamide
CID 63680059
N-[4-chloro-3-[(4-chlorothiophen-2-yl)methylamino]phenyl]propanamide
CID 79420664
N-[3-[(3-bromofuran-2-yl)methylamino]-4-chlorophenyl]propanamide
CID 106885136
N-[4-methyl-3-(3-methylbutylamino)phenyl]propanamide
CID 43677281

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide?
The IUPAC name of N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide (CID 102831933) is N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide.
What is the SMILES notation for N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide?
The canonical SMILES for N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide is CCC(=O)Nc1ccc(C)c(NCc2cc(Br)c(Cl)s2)c1.
What is the InChIKey of N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide?
The InChIKey is UPYKFIMINWBRHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN2OS/c1-3-14(20)19-10-5-4-9(2)13(6-10)18-8-11-7-12(16)15(17)21-11/h4-7,18H,3,8H2,1-2H3,(H,19,20).
What are the key properties of N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide?
N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide has a molecular weight of 387.73 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methylphenyl]propanamide is sourced from PubChem (CID 102831933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).