N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine

C15H25NO3S — CID 62582496

IUPACN-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine
SMILESCCCCCNCC(C)Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H25NO3S/c1-4-5-6-10-16-12-13(2)19-14-8-7-9-15(11-14)20(3,17)18/h7-9,11,13,16H,4-6,10,12H2,1-3H3
InChIKeyRVCUCOIPSRVRTA-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.64
Rot. Bonds9

About N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine

N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine (PubChem CID 62582496) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine.

Molecular Properties

Compound NameN-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine
PubChem CID62582496
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC NameN-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine
SMILESCCCCCNCC(C)Oc1cccc(S(C)(=O)=O)c1
InChIInChI=1S/C15H25NO3S/c1-4-5-6-10-16-12-13(2)19-14-8-7-9-15(11-14)20(3,17)18/h7-9,11,13,16H,4-6,10,12H2,1-3H3
InChIKeyRVCUCOIPSRVRTA-UHFFFAOYSA-N
XLogP2.64
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.64
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-(3-methoxypropyl)-2-(3-methylsulfonylphenoxy)propan-1-amine
CID 62582683
2-(3-methylsulfonylphenoxy)-N-prop-2-ynylpropan-1-amine
CID 62582874
N-[2-(3-methylsulfonylphenoxy)ethyl]hexan-1-amine
CID 62583062
N-ethyl-2-(3-methylsulfonylphenoxy)butan-1-amine
CID 62486290
5-(3-methylsulfonylphenoxy)-N-propylpentan-1-amine
CID 62486291
2-(3-chlorophenoxy)-N-propylpropan-1-amine
CID 62227786
N-[2-(4-fluorophenoxy)propyl]pentan-1-amine
CID 62570899
N-[2-(4-ethoxyphenoxy)propyl]pentan-1-amine
CID 62572869
N-[2-(4-chlorophenoxy)propyl]heptan-1-amine
CID 54797550
N-[2-(4-tert-butylphenoxy)propyl]pentan-1-amine
CID 63505573
N-[2-(2-ethylphenoxy)propyl]pentan-1-amine
CID 63517041
N-[(3-butan-2-yloxyphenyl)methyl]hexadecan-1-amine
CID 54847916

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine?
The IUPAC name of N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine (CID 62582496) is N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine.
What is the SMILES notation for N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine?
The canonical SMILES for N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine is CCCCCNCC(C)Oc1cccc(S(C)(=O)=O)c1.
What is the InChIKey of N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine?
The InChIKey is RVCUCOIPSRVRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-4-5-6-10-16-12-13(2)19-14-8-7-9-15(11-14)20(3,17)18/h7-9,11,13,16H,4-6,10,12H2,1-3H3.
What are the key properties of N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine?
N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine has a molecular weight of 299.44 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylsulfonylphenoxy)propyl]pentan-1-amine is sourced from PubChem (CID 62582496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).