N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine

C17H20BrNS — CID 66347292

IUPACN-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2ccc(Br)cc2)c1
InChIInChI=1S/C17H20BrNS/c1-2-10-19-12-15-4-3-5-17(11-15)20-13-14-6-8-16(18)9-7-14/h3-9,11,19H,2,10,12-13H2,1H3
InChIKeyYSOMMXASRKFODH-UHFFFAOYSA-N
MW350.33 g/mol
LogP5.24
Rot. Bonds7

About N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine

N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (PubChem CID 66347292) has the molecular formula C17H20BrNS and a molecular weight of 350.33 g/mol. Its IUPAC name is N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
PubChem CID66347292
Molecular FormulaC17H20BrNS
Molecular Weight350.33 g/mol
Exact Mass349.05
IUPAC NameN-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(SCc2ccc(Br)cc2)c1
InChIInChI=1S/C17H20BrNS/c1-2-10-19-12-15-4-3-5-17(11-15)20-13-14-6-8-16(18)9-7-14/h3-9,11,19H,2,10,12-13H2,1H3
InChIKeyYSOMMXASRKFODH-UHFFFAOYSA-N
XLogP5.24
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.33
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]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-[(3,4-difluorophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 82926206
N-[[3-[(3-methoxyphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349415
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349028
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583
N-[1-[3-[(4-bromophenyl)methylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64666128
N-[(3-nonylsulfanylphenyl)methyl]propan-1-amine
CID 66348443
N-[[3-(1,3-thiazol-5-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 112644518
N-[[3-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-1-amine
CID 66348256
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
4-[3-(propylaminomethyl)phenyl]sulfanylbutan-1-ol
CID 66347276
N-[(3-but-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 66349225
N-[[3-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66349428

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine (CID 66347292) is N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is CCCNCc1cccc(SCc2ccc(Br)cc2)c1.
What is the InChIKey of N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
The InChIKey is YSOMMXASRKFODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNS/c1-2-10-19-12-15-4-3-5-17(11-15)20-13-14-6-8-16(18)9-7-14/h3-9,11,19H,2,10,12-13H2,1H3.
What are the key properties of N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine?
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine has a molecular weight of 350.33 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66347292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).