N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride

C16H20BrClN2OS — CID 47038944

IUPACN-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride
SMILESCCCC(=O)Nc1ccc(CNCc2cc(Br)cs2)cc1.Cl
InChIInChI=1S/C16H19BrN2OS.ClH/c1-2-3-16(20)19-14-6-4-12(5-7-14)9-18-10-15-8-13(17)11-21-15;/h4-8,11,18H,2-3,9-10H2,1H3,(H,19,20);1H
InChIKeyLBPUMRHPRSCRFD-UHFFFAOYSA-N
MW403.77 g/mol
LogP4.96
Rot. Bonds7

About N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride

N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride (PubChem CID 47038944) has the molecular formula C16H20BrClN2OS and a molecular weight of 403.77 g/mol. Its IUPAC name is N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride
PubChem CID47038944
Molecular FormulaC16H20BrClN2OS
Molecular Weight403.77 g/mol
Exact Mass402.02
IUPAC NameN-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride
SMILESCCCC(=O)Nc1ccc(CNCc2cc(Br)cs2)cc1.Cl
InChIInChI=1S/C16H19BrN2OS.ClH/c1-2-3-16(20)19-14-6-4-12(5-7-14)9-18-10-15-8-13(17)11-21-15;/h4-8,11,18H,2-3,9-10H2,1H3,(H,19,20);1H
InChIKeyLBPUMRHPRSCRFD-UHFFFAOYSA-N
XLogP4.96
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.77
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-1-(4-methylsulfonylphenyl)methanamine
CID 47331653
N-[(4-bromothiophen-2-yl)methyl]-1-phenylmethanamine
CID 4792507
5-bromo-N-[[4-(butanoylamino)phenyl]methyl]furan-2-carboxamide
CID 55781738
N-[4-(butanoylamino)phenyl]butanamide;ethane
CID 166169399
2-[4-[(4-bromothiophen-2-yl)methylamino]phenyl]-N-methylacetamide
CID 43714168
2-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenoxy]acetamide
CID 60958224
4-bromo-N-[[4-(butanoylamino)phenyl]methyl]-2-methylbenzamide
CID 55849221
N-[(4-bromothiophen-2-yl)methyl]-1-pyridin-4-ylmethanamine
CID 28833082
2-bromo-4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60957070
N-[4-[(3-aminopropanoylamino)methyl]phenyl]butanamide
CID 119289487
N-[4-[[[2-(cyclopropylmethylamino)acetyl]amino]methyl]phenyl]butanamide;hydrochloride
CID 119723609
N-[(4-bromophenyl)methyl]butanamide
CID 22503328

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride?
The IUPAC name of N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride (CID 47038944) is N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride.
What is the SMILES notation for N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride?
The canonical SMILES for N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride is CCCC(=O)Nc1ccc(CNCc2cc(Br)cs2)cc1.Cl.
What is the InChIKey of N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride?
The InChIKey is LBPUMRHPRSCRFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2OS.ClH/c1-2-3-16(20)19-14-6-4-12(5-7-14)9-18-10-15-8-13(17)11-21-15;/h4-8,11,18H,2-3,9-10H2,1H3,(H,19,20);1H.
What are the key properties of N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride?
N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride has a molecular weight of 403.77 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenyl]butanamide;hydrochloride is sourced from PubChem (CID 47038944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).