N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine

C16H20ClNO2S — CID 79591684

IUPACN-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine
SMILESCCCNC(CS(C)(=O)=O)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C16H20ClNO2S/c1-3-10-18-16(11-21(2,19)20)14-8-9-15(17)13-7-5-4-6-12(13)14/h4-9,16,18H,3,10-11H2,1-2H3
InChIKeyBMIPHOVGENNPRL-UHFFFAOYSA-N
MW325.86 g/mol
LogP3.58
Rot. Bonds6

About N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine

N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine (PubChem CID 79591684) has the molecular formula C16H20ClNO2S and a molecular weight of 325.86 g/mol. Its IUPAC name is N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine
PubChem CID79591684
Molecular FormulaC16H20ClNO2S
Molecular Weight325.86 g/mol
Exact Mass325.09
IUPAC NameN-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine
SMILESCCCNC(CS(C)(=O)=O)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C16H20ClNO2S/c1-3-10-18-16(11-21(2,19)20)14-8-9-15(17)13-7-5-4-6-12(13)14/h4-9,16,18H,3,10-11H2,1-2H3
InChIKeyBMIPHOVGENNPRL-UHFFFAOYSA-N
XLogP3.58
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.86
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloronaphthalen-1-yl)-3-methyl-N-propylbutan-1-amine
CID 79596816
1-(4-chloronaphthalen-1-yl)-3-methyl-N-propylpentan-1-amine
CID 114874516
1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethanol
CID 79597388
N-[2-methylsulfonyl-1-(2-propan-2-yloxyphenyl)ethyl]propan-1-amine
CID 105018126
1-(4-chloronaphthalen-1-yl)-N-ethyl-2-methylsulfonylpropan-1-amine
CID 104518952
1-(4-chloronaphthalen-1-yl)-N-methyloctan-1-amine
CID 79591637
N-[1-(2,6-dimethoxyphenyl)-2-methylsulfonylethyl]propan-1-amine
CID 105051943
N-[1-(3-methylphenyl)-2-methylsulfonylethyl]propan-1-amine
CID 62473096
N-[1-(2,5-dimethoxyphenyl)-2-methylsulfonylethyl]propan-1-amine
CID 62785327
1-(4-chloronaphthalen-1-yl)-N-ethyl-2-methylpropan-1-amine
CID 79597096
1-(4-chloronaphthalen-1-yl)-2-methylsulfonylpropan-1-amine
CID 104518953
1-(4-chloronaphthalen-1-yl)nonan-1-ol
CID 79592377

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine?
The IUPAC name of N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine (CID 79591684) is N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine?
The canonical SMILES for N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine is CCCNC(CS(C)(=O)=O)c1ccc(Cl)c2ccccc12.
What is the InChIKey of N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine?
The InChIKey is BMIPHOVGENNPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO2S/c1-3-10-18-16(11-21(2,19)20)14-8-9-15(17)13-7-5-4-6-12(13)14/h4-9,16,18H,3,10-11H2,1-2H3.
What are the key properties of N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine?
N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine has a molecular weight of 325.86 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloronaphthalen-1-yl)-2-methylsulfonylethyl]propan-1-amine is sourced from PubChem (CID 79591684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).