N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine

C15H24ClNO3S — CID 106722159

IUPACN-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCS(=O)(=O)C(C)C)c(Cl)c1
InChIInChI=1S/C15H24ClNO3S/c1-4-7-17-11-13-5-6-15(14(16)10-13)20-8-9-21(18,19)12(2)3/h5-6,10,12,17H,4,7-9,11H2,1-3H3
InChIKeyKJFKMJPVXDKSCP-UHFFFAOYSA-N
MW333.88 g/mol
LogP3.04
Rot. Bonds9

About N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine

N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine (PubChem CID 106722159) has the molecular formula C15H24ClNO3S and a molecular weight of 333.88 g/mol. Its IUPAC name is N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
PubChem CID106722159
Molecular FormulaC15H24ClNO3S
Molecular Weight333.88 g/mol
Exact Mass333.12
IUPAC NameN-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OCCS(=O)(=O)C(C)C)c(Cl)c1
InChIInChI=1S/C15H24ClNO3S/c1-4-7-17-11-13-5-6-15(14(16)10-13)20-8-9-21(18,19)12(2)3/h5-6,10,12,17H,4,7-9,11H2,1-3H3
InChIKeyKJFKMJPVXDKSCP-UHFFFAOYSA-N
XLogP3.04
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 ≤ 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-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
CID 106728395
methyl 3-[2-chloro-4-(propylaminomethyl)phenoxy]propanoate
CID 63949910
N-[[3-chloro-4-(2-methylpentoxy)phenyl]methyl]propan-1-amine
CID 55193837
N-[[3-chloro-4-(methoxymethoxy)phenyl]methyl]propan-1-amine
CID 65365864
4-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361187
N-[[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032750
4-[2-chloro-4-(propylaminomethyl)phenoxy]-N-methylbutanamide
CID 63890097
3-[2-chloro-4-(propylaminomethyl)phenoxy]-N-ethylpropanamide
CID 62324371
N-[[3-fluoro-5-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 106722559
N'-[(3-chloro-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241360
N-[(3-chloro-4-phenylmethoxyphenyl)methyl]propan-1-amine;hydrochloride
CID 17157638
1-[2-chloro-4-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 114491891

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine (CID 106722159) is N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OCCS(=O)(=O)C(C)C)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is KJFKMJPVXDKSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO3S/c1-4-7-17-11-13-5-6-15(14(16)10-13)20-8-9-21(18,19)12(2)3/h5-6,10,12,17H,4,7-9,11H2,1-3H3.
What are the key properties of N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine?
N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 333.88 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106722159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).