N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine

C15H24ClNS — CID 114070241

IUPACN-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Cl)c1SC(C)(C)C
InChIInChI=1S/C15H24ClNS/c1-11(2)9-17-10-12-7-6-8-13(16)14(12)18-15(3,4)5/h6-8,11,17H,9-10H2,1-5H3
InChIKeyOOPXHUFKAUMGOV-UHFFFAOYSA-N
MW285.88 g/mol
LogP4.98
Rot. Bonds5

About N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine

N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine (PubChem CID 114070241) has the molecular formula C15H24ClNS and a molecular weight of 285.88 g/mol. Its IUPAC name is N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine
PubChem CID114070241
Molecular FormulaC15H24ClNS
Molecular Weight285.88 g/mol
Exact Mass285.13
IUPAC NameN-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1cccc(Cl)c1SC(C)(C)C
InChIInChI=1S/C15H24ClNS/c1-11(2)9-17-10-12-7-6-8-13(16)14(12)18-15(3,4)5/h6-8,11,17H,9-10H2,1-5H3
InChIKeyOOPXHUFKAUMGOV-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4-tert-butylsulfanyl-2-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114064938
N-[[3-fluoro-2-(2-methylpropylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 114070287
N-[(2-benzylsulfanyl-6-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 63805579
N-[(2-but-3-ynoxy-3-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 112610511
2-chloro-6-[(2-hydroxypropylamino)methyl]phenol
CID 112553929
2-chloro-N-[(2,3-dichlorophenyl)methyl]-4-methylpentan-1-amine
CID 107310114
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]propanamide
CID 112610531
2-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 112610532
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
2-N-[(3-chloro-2-methylphenyl)methyl]-1-N-(2-methylpropyl)propane-1,2-diamine
CID 107096703
N-[(2-chloro-6-fluorophenyl)methyl]-2-methylpropan-1-amine;ethane
CID 142079135
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801

Frequently Asked Questions

What is the IUPAC name of N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine (CID 114070241) is N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine is CC(C)CNCc1cccc(Cl)c1SC(C)(C)C.
What is the InChIKey of N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is OOPXHUFKAUMGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNS/c1-11(2)9-17-10-12-7-6-8-13(16)14(12)18-15(3,4)5/h6-8,11,17H,9-10H2,1-5H3.
What are the key properties of N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine?
N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 285.88 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-tert-butylsulfanyl-3-chlorophenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114070241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).