N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine

C15H24ClNO3S — CID 83169413

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C15H24ClNO3S/c1-12(2)11-20-9-5-8-17-10-13-14(16)6-4-7-15(13)21(3,18)19/h4,6-7,12,17H,5,8-11H2,1-3H3
InChIKeyANQLNKNLLLQTLJ-UHFFFAOYSA-N
MW333.88 g/mol
LogP2.90
Rot. Bonds9

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (PubChem CID 83169413) has the molecular formula C15H24ClNO3S and a molecular weight of 333.88 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
PubChem CID83169413
Molecular FormulaC15H24ClNO3S
Molecular Weight333.88 g/mol
Exact Mass333.12
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
SMILESCC(C)COCCCNCc1c(Cl)cccc1S(C)(=O)=O
InChIInChI=1S/C15H24ClNO3S/c1-12(2)11-20-9-5-8-17-10-13-14(16)6-4-7-15(13)21(3,18)19/h4,6-7,12,17H,5,8-11H2,1-3H3
InChIKeyANQLNKNLLLQTLJ-UHFFFAOYSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 52.90
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

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethenoxypropan-1-amine
CID 83170748
N-[2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl]methanesulfonamide
CID 83170984
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethyl carbamate
CID 83209467
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]ethanesulfonamide
CID 83170434
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-methylethanesulfonamide
CID 102674823
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-4-methylpentan-1-ol
CID 83170203
N-[(2,6-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82940867
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dicyclopropylethanamine
CID 83169561
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-6-methylheptan-2-amine
CID 83169673
2-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-ethylethanesulfonamide
CID 104589776
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylpentan-2-amine
CID 83170991
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2-piperidin-1-ylethanamine
CID 83168945

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine (CID 83169413) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is CC(C)COCCCNCc1c(Cl)cccc1S(C)(=O)=O.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
The InChIKey is ANQLNKNLLLQTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO3S/c1-12(2)11-20-9-5-8-17-10-13-14(16)6-4-7-15(13)21(3,18)19/h4,6-7,12,17H,5,8-11H2,1-3H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine has a molecular weight of 333.88 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-(2-methylpropoxy)propan-1-amine is sourced from PubChem (CID 83169413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).