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

C15H24ClNO3S — CID 106728395

IUPAC1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCCS(=O)(=O)C(C)C)c(Cl)c1
InChIInChI=1S/C15H24ClNO3S/c1-4-13(17)9-12-5-6-15(14(16)10-12)20-7-8-21(18,19)11(2)3/h5-6,10-11,13H,4,7-9,17H2,1-3H3
InChIKeyHFQMLPPVLCNWPZ-UHFFFAOYSA-N
MW333.88 g/mol
LogP2.82
Rot. Bonds8

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

1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine (PubChem CID 106728395) has the molecular formula C15H24ClNO3S and a molecular weight of 333.88 g/mol. Its IUPAC name is 1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine.

Molecular Properties

Compound Name1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
PubChem CID106728395
Molecular FormulaC15H24ClNO3S
Molecular Weight333.88 g/mol
Exact Mass333.12
IUPAC Name1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
SMILESCCC(N)Cc1ccc(OCCS(=O)(=O)C(C)C)c(Cl)c1
InChIInChI=1S/C15H24ClNO3S/c1-4-13(17)9-12-5-6-15(14(16)10-12)20-7-8-21(18,19)11(2)3/h5-6,10-11,13H,4,7-9,17H2,1-3H3
InChIKeyHFQMLPPVLCNWPZ-UHFFFAOYSA-N
XLogP2.82
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.88
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-fluoro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine
CID 107693431
1-(3-chloro-4-propoxyphenyl)butan-2-amine;hydrochloride
CID 170890189
N-[[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 106722159
1-[3-chloro-4-(methoxymethoxy)phenyl]butan-2-amine
CID 65364855
1-[4-methoxy-3-(2-propan-2-ylsulfonylethoxy)phenyl]propan-2-amine
CID 106728370
1-(3-propan-2-yl-4-propoxyphenyl)butan-2-amine
CID 170890539
5-chloro-2-(2-propan-2-ylsulfonylethoxy)aniline
CID 106721632
1-[3-chloro-4-(4-ethylphenoxy)phenyl]butan-2-amine
CID 81159953
1-[3-chloro-4-(2-ethylphenoxy)phenyl]butan-2-amine
CID 81160068
1-[3-chloro-4-(3-ethoxypropoxy)phenyl]propan-2-amine
CID 65180611
1-(3,4-dichlorophenyl)butan-2-amine;hydrochloride
CID 170888463
1-(4-chloro-3-ethoxyphenyl)butan-2-amine
CID 118252081

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine?
The IUPAC name of 1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine (CID 106728395) is 1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine.
What is the SMILES notation for 1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine?
The canonical SMILES for 1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine is CCC(N)Cc1ccc(OCCS(=O)(=O)C(C)C)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine?
The InChIKey is HFQMLPPVLCNWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNO3S/c1-4-13(17)9-12-5-6-15(14(16)10-12)20-7-8-21(18,19)11(2)3/h5-6,10-11,13H,4,7-9,17H2,1-3H3.
What are the key properties of 1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine?
1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine has a molecular weight of 333.88 g/mol, XLogP of 2.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-(2-propan-2-ylsulfonylethoxy)phenyl]butan-2-amine is sourced from PubChem (CID 106728395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).