N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine

C17H20ClNS — CID 66346718

IUPACN-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2cccc(Cl)c2)c1
InChIInChI=1S/C17H20ClNS/c1-13(2)19-11-14-5-4-8-17(10-14)20-12-15-6-3-7-16(18)9-15/h3-10,13,19H,11-12H2,1-2H3
InChIKeyUGPPOIBMMHILJG-UHFFFAOYSA-N
MW305.87 g/mol
LogP5.13
Rot. Bonds6

About N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine

N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (PubChem CID 66346718) has the molecular formula C17H20ClNS and a molecular weight of 305.87 g/mol. Its IUPAC name is N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
PubChem CID66346718
Molecular FormulaC17H20ClNS
Molecular Weight305.87 g/mol
Exact Mass305.10
IUPAC NameN-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1cccc(SCc2cccc(Cl)c2)c1
InChIInChI=1S/C17H20ClNS/c1-13(2)19-11-14-5-4-8-17(10-14)20-12-15-6-3-7-16(18)9-15/h3-10,13,19H,11-12H2,1-2H3
InChIKeyUGPPOIBMMHILJG-UHFFFAOYSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.87
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[3-[(3-bromo-4-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66348477
N-[[3-[(1-methylpyrazol-4-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349645
N-[[3-[(3-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 102861663
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-[[3-(2-methylprop-2-enylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347696
N-[[3-(ethoxymethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66349257
N-[[3-(1,2,4-oxadiazol-3-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347106
N-[[3-[(3-bromothiophen-2-yl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349053
1-[3-[(propan-2-ylamino)methyl]phenyl]sulfanylbutan-2-ol
CID 66347490
N-[(3-chlorophenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639887
N-[[3-(2-cyclopropylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347703

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine (CID 66346718) is N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is CC(C)NCc1cccc(SCc2cccc(Cl)c2)c1.
What is the InChIKey of N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
The InChIKey is UGPPOIBMMHILJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNS/c1-13(2)19-11-14-5-4-8-17(10-14)20-12-15-6-3-7-16(18)9-15/h3-10,13,19H,11-12H2,1-2H3.
What are the key properties of N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine?
N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine has a molecular weight of 305.87 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-chlorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 66346718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).