N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine

C17H26BrNS — CID 63532769

IUPACN-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SCC2CCCC2)c(Br)c1
InChIInChI=1S/C17H26BrNS/c1-3-10-19-13(2)15-8-9-17(16(18)11-15)20-12-14-6-4-5-7-14/h8-9,11,13-14,19H,3-7,10,12H2,1-2H3
InChIKeyLEHUXPRLUSRZCN-UHFFFAOYSA-N
MW356.37 g/mol
LogP5.79
Rot. Bonds7

About N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine

N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine (PubChem CID 63532769) has the molecular formula C17H26BrNS and a molecular weight of 356.37 g/mol. Its IUPAC name is N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine
PubChem CID63532769
Molecular FormulaC17H26BrNS
Molecular Weight356.37 g/mol
Exact Mass355.10
IUPAC NameN-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SCC2CCCC2)c(Br)c1
InChIInChI=1S/C17H26BrNS/c1-3-10-19-13(2)15-8-9-17(16(18)11-15)20-12-14-6-4-5-7-14/h8-9,11,13-14,19H,3-7,10,12H2,1-2H3
InChIKeyLEHUXPRLUSRZCN-UHFFFAOYSA-N
XLogP5.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.37
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]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-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
N-[1-(3-bromo-4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750893
N-[1-(3-bromo-4-cyclohexyloxyphenyl)ethyl]propan-1-amine
CID 63533305
N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 107750535
N-[1-(3-bromo-4-phenylsulfanylphenyl)ethyl]propan-1-amine
CID 63533655
2-[2-bromo-4-[1-(propylamino)ethyl]phenyl]sulfanylpropan-1-ol
CID 113373840
N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63532313
2-bromo-N-(cyclopropylmethyl)-N-propan-2-yl-4-[1-(propylamino)ethyl]aniline
CID 63533743
N-[1-(3-bromo-4-pyrrolidin-1-ylphenyl)ethyl]propan-1-amine
CID 55130910
N-[1-[3-bromo-4-(2-fluorophenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63533344
N-[1-(3-bromo-4-methylphenyl)-2-cyclopentylethyl]propan-1-amine
CID 115847441

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine (CID 63532769) is N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(SCC2CCCC2)c(Br)c1.
What is the InChIKey of N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine?
The InChIKey is LEHUXPRLUSRZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNS/c1-3-10-19-13(2)15-8-9-17(16(18)11-15)20-12-14-6-4-5-7-14/h8-9,11,13-14,19H,3-7,10,12H2,1-2H3.
What are the key properties of N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine?
N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine has a molecular weight of 356.37 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63532769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).