5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline

C21H27NO3 — CID 173326268

IUPAC5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline
SMILESCCC(CC1CCc2ccc(OC)cc2O1)Oc1ccc(C)c(N)c1
InChIInChI=1S/C21H27NO3/c1-4-16(24-19-8-5-14(2)20(22)12-19)11-18-10-7-15-6-9-17(23-3)13-21(15)25-18/h5-6,8-9,12-13,16,18H,4,7,10-11,22H2,1-3H3
InChIKeyJBRCNGHBAOBAET-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.53
Rot. Bonds6

About 5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline

5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline (PubChem CID 173326268) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline.

Molecular Properties

Compound Name5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline
PubChem CID173326268
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline
SMILESCCC(CC1CCc2ccc(OC)cc2O1)Oc1ccc(C)c(N)c1
InChIInChI=1S/C21H27NO3/c1-4-16(24-19-8-5-14(2)20(22)12-19)11-18-10-7-15-6-9-17(23-3)13-21(15)25-18/h5-6,8-9,12-13,16,18H,4,7,10-11,22H2,1-3H3
InChIKeyJBRCNGHBAOBAET-UHFFFAOYSA-N
XLogP4.53
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-7-methoxy-3,4-dihydro-2H-chromen-2-amine
CID 70260790
1-(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-amine
CID 173250848
2,7-dimethoxy-3,4-dihydro-2H-chromene
CID 14415640
3-[(7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl)methyl]pentan-1-amine
CID 70052978
N-[(4-chlorophenyl)methyl]-1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methanamine
CID 10805476
N-[2-(6-methoxy-3,4-dihydro-2H-chromen-2-yl)ethyl]acetamide
CID 18177456
4-ethoxy-1-[(2R)-7-phenylmethoxy-3,4-dihydro-2H-chromen-2-yl]butan-2-amine
CID 91508008
ethyl 2-hydroxy-2-(7-methoxy-1,2,3,4-tetrahydronaphthalen-2-yl)acetate
CID 113325923
N-[(7-hydroxy-3,4-dihydro-2H-chromen-2-yl)methyl]-N-(3-hydroxypropyl)-methylboronamidic acid;3-[(7-methoxy-3,4-dihydro-2H-chromen-2-yl)methylamino]propan-1-ol
CID 157344058
bis[2-[(pentylamino)methyl]-3,4-dihydro-2H-chromen-7-yl] oxalate
CID 70054549
ethyl 3-[(2S)-7-hydroxy-3,4-dihydro-2H-chromen-2-yl]propanoate
CID 129390994
4-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,2-diol
CID 14157885

Frequently Asked Questions

What is the IUPAC name of 5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline?
The IUPAC name of 5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline (CID 173326268) is 5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline.
What is the SMILES notation for 5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline?
The canonical SMILES for 5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline is CCC(CC1CCc2ccc(OC)cc2O1)Oc1ccc(C)c(N)c1.
What is the InChIKey of 5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline?
The InChIKey is JBRCNGHBAOBAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-4-16(24-19-8-5-14(2)20(22)12-19)11-18-10-7-15-6-9-17(23-3)13-21(15)25-18/h5-6,8-9,12-13,16,18H,4,7,10-11,22H2,1-3H3.
What are the key properties of 5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline?
5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline has a molecular weight of 341.45 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(7-methoxy-3,4-dihydro-2H-chromen-2-yl)butan-2-yloxy]-2-methylaniline is sourced from PubChem (CID 173326268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).