3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine

C14H23NO3S — CID 54904729

IUPAC3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCC(C)Oc1ccc(CNCCCS(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO3S/c1-12(2)18-14-7-5-13(6-8-14)11-15-9-4-10-19(3,16)17/h5-8,12,15H,4,9-11H2,1-3H3
InChIKeyMMYOEOVZLKMGBM-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.00
Rot. Bonds8

About 3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine

3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine (PubChem CID 54904729) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine.

Molecular Properties

Compound Name3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine
PubChem CID54904729
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine
SMILESCC(C)Oc1ccc(CNCCCS(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO3S/c1-12(2)18-14-7-5-13(6-8-14)11-15-9-4-10-19(3,16)17/h5-8,12,15H,4,9-11H2,1-3H3
InChIKeyMMYOEOVZLKMGBM-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.00
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

2-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 54932029
4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 115639283
N-[(4-propan-2-yloxyphenyl)methyl]hex-5-yn-1-amine
CID 113256054
2-methoxy-N-[[4-(3-methylsulfonylpropoxy)phenyl]methyl]ethanamine
CID 63190551
3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904730
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
4-[(3-methylsulfonylpropylamino)methyl]benzonitrile
CID 54906284
3-methylsulfonyl-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 54905759
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

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine?
The IUPAC name of 3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine (CID 54904729) is 3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine.
What is the SMILES notation for 3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine?
The canonical SMILES for 3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine is CC(C)Oc1ccc(CNCCCS(C)(=O)=O)cc1.
What is the InChIKey of 3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine?
The InChIKey is MMYOEOVZLKMGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-12(2)18-14-7-5-13(6-8-14)11-15-9-4-10-19(3,16)17/h5-8,12,15H,4,9-11H2,1-3H3.
What are the key properties of 3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine?
3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine has a molecular weight of 285.41 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]propan-1-amine is sourced from PubChem (CID 54904729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).