N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline

C24H25NO — CID 19028893

IUPACN-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline
SMILESc1ccc(NCCCC2(c3ccccc3)COCc3ccccc32)cc1
InChIInChI=1S/C24H25NO/c1-3-11-21(12-4-1)24(16-9-17-25-22-13-5-2-6-14-22)19-26-18-20-10-7-8-15-23(20)24/h1-8,10-15,25H,9,16-19H2
InChIKeyOMANMWCBWSQTKW-UHFFFAOYSA-N
MW343.47 g/mol
LogP5.40
Rot. Bonds6

About N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline

N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline (PubChem CID 19028893) has the molecular formula C24H25NO and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline.

Molecular Properties

Compound NameN-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline
PubChem CID19028893
Molecular FormulaC24H25NO
Molecular Weight343.47 g/mol
Exact Mass343.19
IUPAC NameN-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline
SMILESc1ccc(NCCCC2(c3ccccc3)COCc3ccccc32)cc1
InChIInChI=1S/C24H25NO/c1-3-11-21(12-4-1)24(16-9-17-25-22-13-5-2-6-14-22)19-26-18-20-10-7-8-15-23(20)24/h1-8,10-15,25H,9,16-19H2
InChIKeyOMANMWCBWSQTKW-UHFFFAOYSA-N
XLogP5.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline?
The IUPAC name of N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline (CID 19028893) is N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline.
What is the SMILES notation for N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline?
The canonical SMILES for N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline is c1ccc(NCCCC2(c3ccccc3)COCc3ccccc32)cc1.
What is the InChIKey of N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline?
The InChIKey is OMANMWCBWSQTKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO/c1-3-11-21(12-4-1)24(16-9-17-25-22-13-5-2-6-14-22)19-26-18-20-10-7-8-15-23(20)24/h1-8,10-15,25H,9,16-19H2.
What are the key properties of N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline?
N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline has a molecular weight of 343.47 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-phenyl-1,3-dihydroisochromen-4-yl)propyl]aniline is sourced from PubChem (CID 19028893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).