N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine

C14H23NO3S — CID 63190777

IUPACN-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1OCCCS(C)(=O)=O
InChIInChI=1S/C14H23NO3S/c1-3-9-15-12-13-7-4-5-8-14(13)18-10-6-11-19(2,16)17/h4-5,7-8,15H,3,6,9-12H2,1-2H3
InChIKeySHNWFTCPLRFGAS-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.00
Rot. Bonds9

About N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine

N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine (PubChem CID 63190777) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
PubChem CID63190777
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC NameN-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccccc1OCCCS(C)(=O)=O
InChIInChI=1S/C14H23NO3S/c1-3-9-15-12-13-7-4-5-8-14(13)18-10-6-11-19(2,16)17/h4-5,7-8,15H,3,6,9-12H2,1-2H3
InChIKeySHNWFTCPLRFGAS-UHFFFAOYSA-N
XLogP2.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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

N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]ethanamine
CID 54936992
N-[[3-fluoro-2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine
CID 115953412
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-2-amine
CID 55160594
3-methylsulfonyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 54904630
N-[[2-(3-ethoxypropoxy)phenyl]methyl]propan-1-amine
CID 65176507
N-[[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]propan-1-amine
CID 62455849
3-methylsulfonyl-N-[(2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 54904730
2-methyl-N-[[2-(2-methylsulfonylethoxy)phenyl]methyl]propan-1-amine
CID 63063942
N-[(2-hexoxyphenyl)methyl]hexan-1-amine
CID 54807624
N-[(2-pentoxyphenyl)methyl]octan-1-amine
CID 54807880
N-[[2-[2-(2-methoxyethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 62457882
N-[(2-decoxyphenyl)methyl]octadecan-1-amine;hydrochloride
CID 171669194

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine (CID 63190777) is N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccccc1OCCCS(C)(=O)=O.
What is the InChIKey of N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine?
The InChIKey is SHNWFTCPLRFGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-3-9-15-12-13-7-4-5-8-14(13)18-10-6-11-19(2,16)17/h4-5,7-8,15H,3,6,9-12H2,1-2H3.
What are the key properties of N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine?
N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine has a molecular weight of 285.41 g/mol, XLogP of 2.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylsulfonylpropoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63190777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).