N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine

C12H18ClNS — CID 114864701

IUPACN-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
SMILESCSc1ccc(Cl)cc1CNCC(C)C
InChIInChI=1S/C12H18ClNS/c1-9(2)7-14-8-10-6-11(13)4-5-12(10)15-3/h4-6,9,14H,7-8H2,1-3H3
InChIKeyNGZDCCPTBHEGGF-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.81
Rot. Bonds5

About N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine

N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine (PubChem CID 114864701) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
PubChem CID114864701
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC NameN-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
SMILESCSc1ccc(Cl)cc1CNCC(C)C
InChIInChI=1S/C12H18ClNS/c1-9(2)7-14-8-10-6-11(13)4-5-12(10)15-3/h4-6,9,14H,7-8H2,1-3H3
InChIKeyNGZDCCPTBHEGGF-UHFFFAOYSA-N
XLogP3.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-chloro-2-methylsulfanylphenyl)methyl]ethanamine
CID 82553412
2-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114865242
1-[(5-chloro-2-fluorophenyl)methylamino]propan-2-ol
CID 82471992
N-[(5-chloro-2-pyrazin-2-ylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864659
N-[[5-chloro-2-(1H-imidazol-2-ylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 107783051
N-[[5-chloro-2-[(3-chloro-2-pyridinyl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 114864921
N-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 167531092
N-[[5-chloro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 106926632
(5-chloro-2-methylsulfanylphenyl)methanol
CID 83802070
N-[(2-benzylsulfanyl-4-chlorophenyl)methyl]-2-methylpropan-1-amine
CID 114863938
N-[(5-chloro-2-fluorophenyl)methyl]-3-methoxy-2-methylpropan-1-amine
CID 115762111
N-[[5-chloro-2-(4-methylphenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114855144

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine (CID 114864701) is N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine is CSc1ccc(Cl)cc1CNCC(C)C.
What is the InChIKey of N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine?
The InChIKey is NGZDCCPTBHEGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-9(2)7-14-8-10-6-11(13)4-5-12(10)15-3/h4-6,9,14H,7-8H2,1-3H3.
What are the key properties of N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine?
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine has a molecular weight of 243.80 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 114864701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).