N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

C13H20ClNO3S — CID 115676191

IUPACN-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCOc1cccc(Cl)c1CNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H20ClNO3S/c1-13(2,19(4,16)17)9-15-8-10-11(14)6-5-7-12(10)18-3/h5-7,15H,8-9H2,1-4H3
InChIKeyYBPWXSRCBQQVCZ-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.26
Rot. Bonds6

About N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine

N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (PubChem CID 115676191) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
PubChem CID115676191
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC NameN-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
SMILESCOc1cccc(Cl)c1CNCC(C)(C)S(C)(=O)=O
InChIInChI=1S/C13H20ClNO3S/c1-13(2,19(4,16)17)9-15-8-10-11(14)6-5-7-12(10)18-3/h5-7,15H,8-9H2,1-4H3
InChIKeyYBPWXSRCBQQVCZ-UHFFFAOYSA-N
XLogP2.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740278
methyl 2-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylpropanoate
CID 113456323
tert-butyl 2-[(2-chloro-6-methoxyphenyl)methylamino]acetate
CID 115635465
2-[(2-chloro-6-methoxyphenyl)methylamino]-N'-hydroxyethanimidamide
CID 103292703
N-[(2-chloro-6-methoxyphenyl)methyl]-4-ethylsulfonylaniline
CID 133475336
tert-butyl N-[(2-chloro-6-methoxyphenyl)methylamino]carbamate
CID 107236678
N-[(2-chloro-6-methoxyphenyl)methyl]-3,3-dimethylbutan-2-amine
CID 104827613
1-[(2-chloro-6-methoxyphenyl)methylamino]propan-2-ol
CID 115634692
N-[(2-chloro-6-methoxyphenyl)methyl]-3-methylpyrazin-2-amine
CID 103292832
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
N-[[2-chloro-6-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 114318919
1-(2-chloro-6-methoxyphenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735799

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The IUPAC name of N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine (CID 115676191) is N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The canonical SMILES for N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is COc1cccc(Cl)c1CNCC(C)(C)S(C)(=O)=O.
What is the InChIKey of N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
The InChIKey is YBPWXSRCBQQVCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-13(2,19(4,16)17)9-15-8-10-11(14)6-5-7-12(10)18-3/h5-7,15H,8-9H2,1-4H3.
What are the key properties of N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine?
N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine has a molecular weight of 305.83 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methoxyphenyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine is sourced from PubChem (CID 115676191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).