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

C18H22ClNS — CID 114863931

IUPACN-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C18H22ClNS/c1-18(2,3)20-12-15-9-10-16(19)11-17(15)21-13-14-7-5-4-6-8-14/h4-11,20H,12-13H2,1-3H3
InChIKeyHDUBMHVQZIOKIU-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.52
Rot. Bonds5

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

N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine (PubChem CID 114863931) 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-2-amine.

Molecular Properties

Compound NameN-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine
PubChem CID114863931
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC NameN-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(Cl)cc1SCc1ccccc1
InChIInChI=1S/C18H22ClNS/c1-18(2,3)20-12-15-9-10-16(19)11-17(15)21-13-14-7-5-4-6-8-14/h4-11,20H,12-13H2,1-3H3
InChIKeyHDUBMHVQZIOKIU-UHFFFAOYSA-N
XLogP5.52
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
1-(2-benzylsulfanyl-4-chlorophenyl)butan-2-amine
CID 114865854
1-[4-chloro-2-[(2-methylphenyl)methylsulfanyl]phenyl]-N-methylmethanamine
CID 114864628
N-[(4-chloro-2-phenoxyphenyl)methyl]-2-methylpropan-2-amine
CID 114855696
N-[(2-bromo-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 75361237
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
1-(2-benzylsulfanyl-5-chlorophenyl)propan-2-amine
CID 114865844
2-(3-benzylsulfanyl-2,5-dichlorophenyl)propan-2-yl acetate
CID 163369029
2-methyl-N-[(2-propan-2-ylsulfanylphenyl)methyl]propan-2-amine
CID 63807537
N-[[2-(4-chloro-2-methylphenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63553311
2-[4-chloro-2-[(3-methylphenyl)methylsulfanyl]phenyl]ethanamine
CID 114866343
N-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 4721823

Frequently Asked Questions

What is the IUPAC name of N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine (CID 114863931) is N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(Cl)cc1SCc1ccccc1.
What is the InChIKey of N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is HDUBMHVQZIOKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-18(2,3)20-12-15-9-10-16(19)11-17(15)21-13-14-7-5-4-6-8-14/h4-11,20H,12-13H2,1-3H3.
What are the key properties of N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine?
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 319.90 g/mol, XLogP of 5.52, 5 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-2-amine is sourced from PubChem (CID 114863931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).