N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine

C18H22ClNS — CID 114863938

IUPACN-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C18H22ClNS/c1-14(2)11-20-12-16-8-9-17(19)10-18(16)21-13-15-6-4-3-5-7-15/h3-10,14,20H,11-13H2,1-2H3
InChIKeyOPZMCAMHGLVWLC-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.38
Rot. Bonds7

About N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine

N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine (PubChem CID 114863938) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
PubChem CID114863938
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC NameN-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C18H22ClNS/c1-14(2)11-20-12-16-8-9-17(19)10-18(16)21-13-15-6-4-3-5-7-15/h3-10,14,20H,11-13H2,1-2H3
InChIKeyOPZMCAMHGLVWLC-UHFFFAOYSA-N
XLogP5.38
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 114863931
N-[[2-(2-bromophenyl)sulfanyl-4-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114864301
N-[(2-benzylsulfanyl-5-fluorophenyl)methyl]-2-methylpropan-1-amine
CID 63806799
3-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropane-1,2-diol
CID 114865025
methyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864378
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 63805579
1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
CID 114865854
ethyl 2-[5-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylacetate
CID 114864394
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701
1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 114864628
1-(2-benzylsulfanyl-5-chlorophenyl)propan-2-amine
CID 114865844
N-[(4-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864690

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine (CID 114863938) is N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccc(Cl)cc1SCc1ccccc1.
What is the InChIKey of N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is OPZMCAMHGLVWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-14(2)11-20-12-16-8-9-17(19)10-18(16)21-13-15-6-4-3-5-7-15/h3-10,14,20H,11-13H2,1-2H3.
What are the key properties of N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine?
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114863938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).