N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine

C16H24BrNOS — CID 107750535

IUPACN-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SC2CCOC2C)c(Br)c1
InChIInChI=1S/C16H24BrNOS/c1-4-8-18-11(2)13-5-6-16(14(17)10-13)20-15-7-9-19-12(15)3/h5-6,10-12,15,18H,4,7-9H2,1-3H3
InChIKeyHJTURXBVGOAJMP-UHFFFAOYSA-N
MW358.35 g/mol
LogP4.78
Rot. Bonds6

About N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine

N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine (PubChem CID 107750535) has the molecular formula C16H24BrNOS and a molecular weight of 358.35 g/mol. Its IUPAC name is N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine
PubChem CID107750535
Molecular FormulaC16H24BrNOS
Molecular Weight358.35 g/mol
Exact Mass357.08
IUPAC NameN-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(SC2CCOC2C)c(Br)c1
InChIInChI=1S/C16H24BrNOS/c1-4-8-18-11(2)13-5-6-16(14(17)10-13)20-15-7-9-19-12(15)3/h5-6,10-12,15,18H,4,7-9H2,1-3H3
InChIKeyHJTURXBVGOAJMP-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]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-methylsulfanylphenyl)ethyl]propan-1-amine
CID 62912795
N-[1-[3-bromo-4-(cyclopentylmethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 63532769
N-[1-(3-bromo-4-propylsulfanylphenyl)ethyl]propan-1-amine
CID 63532594
N-ethyl-1-[4-(2-methyloxolan-3-yl)sulfanylphenyl]ethanamine
CID 107750520
N-[1-[3-bromo-4-(3-methylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 107750893
N-[1-[3-bromo-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 62910715
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-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]phenyl]ethyl]propan-1-amine
CID 63531992
N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
CID 107761298
N-[1-[3-bromo-4-(2-methylphenyl)sulfanylphenyl]ethyl]propan-1-amine
CID 63532313
3-bromo-4-(2-methyloxolan-3-yl)sulfanylbenzenecarboximidamide
CID 107749969

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine (CID 107750535) is N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(SC2CCOC2C)c(Br)c1.
What is the InChIKey of N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine?
The InChIKey is HJTURXBVGOAJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNOS/c1-4-8-18-11(2)13-5-6-16(14(17)10-13)20-15-7-9-19-12(15)3/h5-6,10-12,15,18H,4,7-9H2,1-3H3.
What are the key properties of N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine?
N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine has a molecular weight of 358.35 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine is sourced from PubChem (CID 107750535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).