4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline

C23H23NO — CID 170611167

IUPAC4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline
SMILESCc1cccc(C2COc3cc(C)ccc3C2c2ccc(N)cc2)c1
InChIInChI=1S/C23H23NO/c1-15-4-3-5-18(12-15)21-14-25-22-13-16(2)6-11-20(22)23(21)17-7-9-19(24)10-8-17/h3-13,21,23H,14,24H2,1-2H3
InChIKeyMFFATOQHXHNTHS-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.19
Rot. Bonds2

About 4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline

4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline (PubChem CID 170611167) has the molecular formula C23H23NO and a molecular weight of 329.44 g/mol. Its IUPAC name is 4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline.

Molecular Properties

Compound Name4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline
PubChem CID170611167
Molecular FormulaC23H23NO
Molecular Weight329.44 g/mol
Exact Mass329.18
IUPAC Name4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline
SMILESCc1cccc(C2COc3cc(C)ccc3C2c2ccc(N)cc2)c1
InChIInChI=1S/C23H23NO/c1-15-4-3-5-18(12-15)21-14-25-22-13-16(2)6-11-20(22)23(21)17-7-9-19(24)10-8-17/h3-13,21,23H,14,24H2,1-2H3
InChIKeyMFFATOQHXHNTHS-UHFFFAOYSA-N
XLogP5.19
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline?
The IUPAC name of 4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline (CID 170611167) is 4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline.
What is the SMILES notation for 4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline?
The canonical SMILES for 4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline is Cc1cccc(C2COc3cc(C)ccc3C2c2ccc(N)cc2)c1.
What is the InChIKey of 4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline?
The InChIKey is MFFATOQHXHNTHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO/c1-15-4-3-5-18(12-15)21-14-25-22-13-16(2)6-11-20(22)23(21)17-7-9-19(24)10-8-17/h3-13,21,23H,14,24H2,1-2H3.
What are the key properties of 4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline?
4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline has a molecular weight of 329.44 g/mol, XLogP of 5.19, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methyl-3-(3-methylphenyl)-3,4-dihydro-2H-chromen-4-yl]aniline is sourced from PubChem (CID 170611167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).