N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine

C17H21ClN2S — CID 114792367

IUPACN-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(SCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C17H21ClN2S/c1-17(2,3)20-11-14-6-9-16(19-10-14)21-12-13-4-7-15(18)8-5-13/h4-10,20H,11-12H2,1-3H3
InChIKeyITQPTCNFESZFQW-UHFFFAOYSA-N
MW320.89 g/mol
LogP4.92
Rot. Bonds5

About N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine

N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine (PubChem CID 114792367) has the molecular formula C17H21ClN2S and a molecular weight of 320.89 g/mol. Its IUPAC name is N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine
PubChem CID114792367
Molecular FormulaC17H21ClN2S
Molecular Weight320.89 g/mol
Exact Mass320.11
IUPAC NameN-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(SCc2ccc(Cl)cc2)nc1
InChIInChI=1S/C17H21ClN2S/c1-17(2,3)20-11-14-6-9-16(19-10-14)21-12-13-4-7-15(18)8-5-13/h4-10,20H,11-12H2,1-3H3
InChIKeyITQPTCNFESZFQW-UHFFFAOYSA-N
XLogP4.92
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.89
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(6-benzylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 80640209
N-[(6-tert-butylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 80639274
2-methyl-N-[[6-(2-methylpropylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
CID 80639399
N-[(6-butan-2-ylsulfanyl-3-pyridinyl)methyl]-2-methylpropan-2-amine
CID 80639371
2-methyl-N-[[6-(oxetan-3-ylsulfanyl)-3-pyridinyl]methyl]propan-2-amine
CID 80650759
N-[[6-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 106926747
2-[(4-chlorophenyl)methylsulfanyl]-5-isothiocyanatopyridine
CID 21487102
N-[[6-(3-methoxyphenyl)sulfanyl-3-pyridinyl]methyl]-2-methylpropan-2-amine
CID 80628623
2-methyl-N-[[6-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-pyridinyl]methyl]propan-2-amine
CID 104604343
N-[[5-[(4-chlorophenyl)methylsulfanylmethyl]furan-2-yl]methyl]-2-methylpropan-2-amine
CID 114792588
N-[[2-[(4-chlorophenyl)methyl]-1H-imidazol-5-yl]methyl]-2-methylpropan-2-amine
CID 55176708
N-[[4-[(tert-butylamino)methyl]phenyl]methyl]-2-methylpropan-2-amine
CID 22251747

Frequently Asked Questions

What is the IUPAC name of N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine (CID 114792367) is N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(SCc2ccc(Cl)cc2)nc1.
What is the InChIKey of N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine?
The InChIKey is ITQPTCNFESZFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2S/c1-17(2,3)20-11-14-6-9-16(19-10-14)21-12-13-4-7-15(18)8-5-13/h4-10,20H,11-12H2,1-3H3.
What are the key properties of N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine?
N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine has a molecular weight of 320.89 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114792367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).