N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine

C15H24ClNO3S — CID 114319785

IUPACN-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1c(Cl)cccc1OCCCS(C)(=O)=O
InChIInChI=1S/C15H24ClNO3S/c1-15(2,3)17-11-12-13(16)7-5-8-14(12)20-9-6-10-21(4,18)19/h5,7-8,17H,6,9-11H2,1-4H3
InChIKeyFMQOJUOUPUCSAU-UHFFFAOYSA-N
MW333.88 g/mol
LogP3.04
Rot. Bonds7

About N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 114319785) has the molecular formula C15H24ClNO3S and a molecular weight of 333.88 g/mol. Its IUPAC name is N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID114319785
Molecular FormulaC15H24ClNO3S
Molecular Weight333.88 g/mol
Exact Mass333.12
IUPAC NameN-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1c(Cl)cccc1OCCCS(C)(=O)=O
InChIInChI=1S/C15H24ClNO3S/c1-15(2,3)17-11-12-13(16)7-5-8-14(12)20-9-6-10-21(4,18)19/h5,7-8,17H,6,9-11H2,1-4H3
InChIKeyFMQOJUOUPUCSAU-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-chloro-2-(chloromethyl)-3-(3-methylsulfonylpropoxy)benzene
CID 114320711
2-(bromomethyl)-1-chloro-3-(3-methylsulfonylpropoxy)benzene
CID 114320876
N-[(2-butoxy-6-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 113276749
N-[[2-chloro-6-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 114318919
4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile
CID 114319867
3-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]propanamide
CID 114319843
N-[[2-chloro-6-(4-chlorophenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63553109
N-[[3-bromo-4-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63190499
N-[[2-chloro-6-(2-pyrazol-1-ylethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 114319805
N-[[2-chloro-6-(3-chlorophenoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63552561
N-[[2-(2-bromoprop-2-enoxy)-6-chlorophenyl]methyl]-2-methylpropan-2-amine
CID 114319778
1-[3-chloro-2-(3-methylsulfonylpropoxy)phenyl]-N-methylmethanamine
CID 112608503

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 114319785) is N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1c(Cl)cccc1OCCCS(C)(=O)=O.
What is the InChIKey of N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is FMQOJUOUPUCSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO3S/c1-15(2,3)17-11-12-13(16)7-5-8-14(12)20-9-6-10-21(4,18)19/h5,7-8,17H,6,9-11H2,1-4H3.
What are the key properties of N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 333.88 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-6-(3-methylsulfonylpropoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114319785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).