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

C16H20BrNOS — CID 115952833

IUPACN-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(C)c1OCc1ccc(Br)s1
InChIInChI=1S/C16H20BrNOS/c1-3-9-18-10-13-6-4-5-12(2)16(13)19-11-14-7-8-15(17)20-14/h4-8,18H,3,9-11H2,1-2H3
InChIKeySMXNDTLFYJACAU-UHFFFAOYSA-N
MW354.31 g/mol
LogP4.90
Rot. Bonds7

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

N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine (PubChem CID 115952833) has the molecular formula C16H20BrNOS and a molecular weight of 354.31 g/mol. Its IUPAC name is N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine
PubChem CID115952833
Molecular FormulaC16H20BrNOS
Molecular Weight354.31 g/mol
Exact Mass353.04
IUPAC NameN-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(C)c1OCc1ccc(Br)s1
InChIInChI=1S/C16H20BrNOS/c1-3-9-18-10-13-6-4-5-12(2)16(13)19-11-14-7-8-15(17)20-14/h4-8,18H,3,9-11H2,1-2H3
InChIKeySMXNDTLFYJACAU-UHFFFAOYSA-N
XLogP4.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.31
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine 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-[[3-methyl-2-(thiophen-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 112609224
3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]phenol
CID 115952789
N-[[3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]methyl]propan-1-amine
CID 115952839
N-[(5-bromothiophen-2-yl)methyl]propan-1-amine
CID 24705836
1-[2-[(5-bromothiophen-2-yl)methoxy]-3-ethoxyphenyl]-N-methylmethanamine
CID 60882456
N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 115954849
2-(5-bromothiophen-2-yl)-N-[(2,3-dimethylphenyl)methyl]ethanamine
CID 106043701
N-[[3-methyl-2-[(2-methyl-1,3-thiazol-5-yl)methoxy]phenyl]methyl]ethanamine
CID 112609118
3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]pentan-3-ol
CID 114492299
N-[[3-methyl-2-(2-thiophen-3-ylethoxy)phenyl]methyl]propan-1-amine
CID 115952763
N-[(5-bromothiophen-2-yl)methyl]-2-(2-methylphenyl)ethanamine
CID 78911502
1-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]cyclopentan-1-ol
CID 115952861

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine (CID 115952833) is N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine is CCCNCc1cccc(C)c1OCc1ccc(Br)s1.
What is the InChIKey of N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine?
The InChIKey is SMXNDTLFYJACAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNOS/c1-3-9-18-10-13-6-4-5-12(2)16(13)19-11-14-7-8-15(17)20-14/h4-8,18H,3,9-11H2,1-2H3.
What are the key properties of N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine?
N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine has a molecular weight of 354.31 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-bromothiophen-2-yl)methoxy]-3-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 115952833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).