N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine

C16H18BrNS — CID 63807273

IUPACN-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H18BrNS/c1-2-11-18-12-13-3-7-15(8-4-13)19-16-9-5-14(17)6-10-16/h3-10,18H,2,11-12H2,1H3
InChIKeyJHBUCNZBSHYIEF-UHFFFAOYSA-N
MW336.30 g/mol
LogP5.10
Rot. Bonds6

About N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 63807273) has the molecular formula C16H18BrNS and a molecular weight of 336.30 g/mol. Its IUPAC name is N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID63807273
Molecular FormulaC16H18BrNS
Molecular Weight336.30 g/mol
Exact Mass335.03
IUPAC NameN-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Sc2ccc(Br)cc2)cc1
InChIInChI=1S/C16H18BrNS/c1-2-11-18-12-13-3-7-15(8-4-13)19-16-9-5-14(17)6-10-16/h3-10,18H,2,11-12H2,1H3
InChIKeyJHBUCNZBSHYIEF-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.30
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
N-[[4-(4-bromophenyl)sulfanyl-3-fluorophenyl]methyl]propan-1-amine
CID 63808159
N-[[4-(4-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-1-amine
CID 81159092
N-[[4-[(4-bromophenyl)methoxymethyl]phenyl]methyl]propan-1-amine
CID 82808490
N-[[6-(4-bromophenyl)sulfanyl-5-methyl-3-pyridinyl]methyl]propan-1-amine
CID 80639402
N-[[4-[(5-bromo-2-pyridinyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 104811524
N-[[3-[(4-bromophenyl)methylsulfanyl]phenyl]methyl]propan-1-amine
CID 66347292
N-[[4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806640
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[[2-(4-bromophenyl)sulfanyl-6-chlorophenyl]methyl]propan-1-amine
CID 63807977
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
N-[[4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 55239074

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine (CID 63807273) is N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Sc2ccc(Br)cc2)cc1.
What is the InChIKey of N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is JHBUCNZBSHYIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNS/c1-2-11-18-12-13-3-7-15(8-4-13)19-16-9-5-14(17)6-10-16/h3-10,18H,2,11-12H2,1H3.
What are the key properties of N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 336.30 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 63807273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).