3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one

C15H21NO2 — CID 117067245

IUPAC3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one
SMILESCCCCNCC1COc2c(C)cccc2C1=O
InChIInChI=1S/C15H21NO2/c1-3-4-8-16-9-12-10-18-15-11(2)6-5-7-13(15)14(12)17/h5-7,12,16H,3-4,8-10H2,1-2H3
InChIKeyVBNNABVRLJOZLX-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.58
Rot. Bonds5

About 3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one

3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one (PubChem CID 117067245) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one
PubChem CID117067245
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one
SMILESCCCCNCC1COc2c(C)cccc2C1=O
InChIInChI=1S/C15H21NO2/c1-3-4-8-16-9-12-10-18-15-11(2)6-5-7-13(15)14(12)17/h5-7,12,16H,3-4,8-10H2,1-2H3
InChIKeyVBNNABVRLJOZLX-UHFFFAOYSA-N
XLogP2.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one;hydrochloride
CID 117067244
(3R)-3-(butylaminomethyl)-8-chloro-2,3-dihydrochromen-4-one
CID 97355760
3-(butylaminomethyl)-7-methyl-2,3-dihydrochromen-4-one
CID 117067249
(3S)-3-(butylaminomethyl)-2,3-dihydrothiochromen-4-one
CID 97355772
(3S)-3-[(2-phenylethylamino)methyl]-2,3-dihydrochromen-4-one
CID 97355769
methyl 2-(8-methoxy-4-oxo-2,3-dihydrochromen-3-yl)acetate
CID 10922937
7-methyl-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 43511879
4-chloro-8-methyl-2H-chromene-3-carbaldehyde
CID 10512579
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
2,2-dimethyl-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110479669
(3S)-3-(butylsulfonylmethyl)-2,3-dihydrochromen-4-one
CID 164665785
3-methoxy-N-(9-methyl-5-oxo-3,4-dihydro-2H-1-benzoxepin-4-yl)propanamide
CID 110480512

Frequently Asked Questions

What is the IUPAC name of 3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one (CID 117067245) is 3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one is CCCCNCC1COc2c(C)cccc2C1=O.
What is the InChIKey of 3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one?
The InChIKey is VBNNABVRLJOZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-4-8-16-9-12-10-18-15-11(2)6-5-7-13(15)14(12)17/h5-7,12,16H,3-4,8-10H2,1-2H3.
What are the key properties of 3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one?
3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one has a molecular weight of 247.34 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylaminomethyl)-8-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 117067245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).