2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine

C13H19NO3S — CID 113451579

IUPAC2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine
SMILESCC(CN)S(=O)(=O)CC1CCOc2ccccc21
InChIInChI=1S/C13H19NO3S/c1-10(8-14)18(15,16)9-11-6-7-17-13-5-3-2-4-12(11)13/h2-5,10-11H,6-9,14H2,1H3
InChIKeyLXBHWXMAPGHKFM-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.31
Rot. Bonds4

About 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine

2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine (PubChem CID 113451579) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine.

Molecular Properties

Compound Name2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine
PubChem CID113451579
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine
SMILESCC(CN)S(=O)(=O)CC1CCOc2ccccc21
InChIInChI=1S/C13H19NO3S/c1-10(8-14)18(15,16)9-11-6-7-17-13-5-3-2-4-12(11)13/h2-5,10-11H,6-9,14H2,1H3
InChIKeyLXBHWXMAPGHKFM-UHFFFAOYSA-N
XLogP1.31
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethane;4-ethyl-3,4-dihydro-2H-chromene
CID 169111717
[(4R)-3,4-dihydro-2H-chromen-4-yl]methanamine
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[(4S)-3,4-dihydro-2H-chromen-4-yl]methanamine
CID 51887495
3-(3,4-dihydro-2H-chromen-4-yl)-2-fluoropropan-1-amine
CID 104772597
2-(3,4-dihydro-2H-chromen-4-yl)ethanamine;hydrochloride
CID 175798234
1-(3,4-dihydro-2H-chromen-4-yl)butane-2,3-diol
CID 103452745
4-[(1R)-1-[[(4R)-3,4-dihydro-2H-chromen-4-yl]methylamino]ethyl]benzenesulfonamide
CID 97113623
2-[3,4-dihydro-2H-chromen-4-ylmethyl(propan-2-yl)amino]ethanol
CID 115880053
2-(3,4-dihydro-2H-chromen-4-yl)-1-(2,2-dimethylcyclopropyl)ethanamine
CID 107004950
(1S)-1-[2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]ethanamine
CID 104768135
(4R)-4-(iodomethyl)-3,4-dihydro-2H-chromene
CID 92908096
4-(3,4-dihydro-2H-chromen-4-yl)-3-methylbutanoic acid
CID 104772492

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine?
The IUPAC name of 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine (CID 113451579) is 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine.
What is the SMILES notation for 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine?
The canonical SMILES for 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine is CC(CN)S(=O)(=O)CC1CCOc2ccccc21.
What is the InChIKey of 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine?
The InChIKey is LXBHWXMAPGHKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c1-10(8-14)18(15,16)9-11-6-7-17-13-5-3-2-4-12(11)13/h2-5,10-11H,6-9,14H2,1H3.
What are the key properties of 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine?
2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine has a molecular weight of 269.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-2H-chromen-4-ylmethylsulfonyl)propan-1-amine is sourced from PubChem (CID 113451579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).