2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine

C13H21NO3S — CID 54932029

IUPAC2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCC(C)Oc1ccc(CNCCS(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO3S/c1-11(2)17-13-6-4-12(5-7-13)10-14-8-9-18(3,15)16/h4-7,11,14H,8-10H2,1-3H3
InChIKeyXFPYGKXJFMIALK-UHFFFAOYSA-N
MW271.38 g/mol
LogP1.61
Rot. Bonds7

About 2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine

2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine (PubChem CID 54932029) has the molecular formula C13H21NO3S and a molecular weight of 271.38 g/mol. Its IUPAC name is 2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
PubChem CID54932029
Molecular FormulaC13H21NO3S
Molecular Weight271.38 g/mol
Exact Mass271.12
IUPAC Name2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
SMILESCC(C)Oc1ccc(CNCCS(C)(=O)=O)cc1
InChIInChI=1S/C13H21NO3S/c1-11(2)17-13-6-4-12(5-7-13)10-14-8-9-18(3,15)16/h4-7,11,14H,8-10H2,1-3H3
InChIKeyXFPYGKXJFMIALK-UHFFFAOYSA-N
XLogP1.61
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.38
LogP ≤ 51.61
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

3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904729
N-[2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]acetamide
CID 43770338
N-(2-methoxyethyl)-N'-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54810062
N'-phenyl-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54806264
4-[2-[(4-propan-2-yloxyphenyl)methylamino]ethyl]phenol
CID 61236557
N,N-dimethyl-3-[(4-propan-2-yloxyphenyl)methylamino]propanamide
CID 54935244
4-[[(4-propan-2-yloxyphenyl)methylamino]methyl]phenol
CID 115581451
4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 115639283
N'-(4-methylphenyl)-N-[(4-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 54807029
N-[(4-propan-2-yloxyphenyl)methyl]-N',N'-dipropylethane-1,2-diamine
CID 54809733
2-[(4-propan-2-yloxyphenyl)methylamino]acetamide
CID 43754691
N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine
CID 113256054

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine?
The IUPAC name of 2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine (CID 54932029) is 2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine is CC(C)Oc1ccc(CNCCS(C)(=O)=O)cc1.
What is the InChIKey of 2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine?
The InChIKey is XFPYGKXJFMIALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3S/c1-11(2)17-13-6-4-12(5-7-13)10-14-8-9-18(3,15)16/h4-7,11,14H,8-10H2,1-3H3.
What are the key properties of 2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine?
2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine has a molecular weight of 271.38 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine is sourced from PubChem (CID 54932029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).