3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine

C23H25NOS — CID 19028996

IUPAC3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESc1ccc(C2(CCCNCc3cccs3)COCc3ccccc32)cc1
InChIInChI=1S/C23H25NOS/c1-2-9-20(10-3-1)23(13-7-14-24-16-21-11-6-15-26-21)18-25-17-19-8-4-5-12-22(19)23/h1-6,8-12,15,24H,7,13-14,16-18H2
InChIKeyMHOZXJAUGNJPHJ-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.13
Rot. Bonds7

About 3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine

3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine (PubChem CID 19028996) has the molecular formula C23H25NOS and a molecular weight of 363.53 g/mol. Its IUPAC name is 3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
PubChem CID19028996
Molecular FormulaC23H25NOS
Molecular Weight363.53 g/mol
Exact Mass363.17
IUPAC Name3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine
SMILESc1ccc(C2(CCCNCc3cccs3)COCc3ccccc32)cc1
InChIInChI=1S/C23H25NOS/c1-2-9-20(10-3-1)23(13-7-14-24-16-21-11-6-15-26-21)18-25-17-19-8-4-5-12-22(19)23/h1-6,8-12,15,24H,7,13-14,16-18H2
InChIKeyMHOZXJAUGNJPHJ-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.13
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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Frequently Asked Questions

What is the IUPAC name of 3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The IUPAC name of 3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine (CID 19028996) is 3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine.
What is the SMILES notation for 3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The canonical SMILES for 3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine is c1ccc(C2(CCCNCc3cccs3)COCc3ccccc32)cc1.
What is the InChIKey of 3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
The InChIKey is MHOZXJAUGNJPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NOS/c1-2-9-20(10-3-1)23(13-7-14-24-16-21-11-6-15-26-21)18-25-17-19-8-4-5-12-22(19)23/h1-6,8-12,15,24H,7,13-14,16-18H2.
What are the key properties of 3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine?
3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine has a molecular weight of 363.53 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-phenyl-1,3-dihydroisochromen-4-yl)-N-(thiophen-2-ylmethyl)propan-1-amine is sourced from PubChem (CID 19028996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).