[2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

C25H33NO3 — CID 57236398

IUPAC[2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
SMILESCOc1ccc2c(c1)CCC(C(CCCc1ccccc1)C1OCCO1)C2CN
InChIInChI=1S/C25H33NO3/c1-27-20-11-13-21-19(16-20)10-12-22(24(21)17-26)23(25-28-14-15-29-25)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,11,13,16,22-25H,5,8-10,12,14-15,17,26H2,1H3
InChIKeyBFNQJUCRWRIRCP-UHFFFAOYSA-N
MW395.54 g/mol
LogP4.31
Rot. Bonds8

About [2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine

[2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine (PubChem CID 57236398) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is [2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine.

Molecular Properties

Compound Name[2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
PubChem CID57236398
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name[2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine
SMILESCOc1ccc2c(c1)CCC(C(CCCc1ccccc1)C1OCCO1)C2CN
InChIInChI=1S/C25H33NO3/c1-27-20-11-13-21-19(16-20)10-12-22(24(21)17-26)23(25-28-14-15-29-25)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,11,13,16,22-25H,5,8-10,12,14-15,17,26H2,1H3
InChIKeyBFNQJUCRWRIRCP-UHFFFAOYSA-N
XLogP4.31
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The IUPAC name of [2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine (CID 57236398) is [2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine.
What is the SMILES notation for [2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The canonical SMILES for [2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine is COc1ccc2c(c1)CCC(C(CCCc1ccccc1)C1OCCO1)C2CN.
What is the InChIKey of [2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
The InChIKey is BFNQJUCRWRIRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO3/c1-27-20-11-13-21-19(16-20)10-12-22(24(21)17-26)23(25-28-14-15-29-25)9-5-8-18-6-3-2-4-7-18/h2-4,6-7,11,13,16,22-25H,5,8-10,12,14-15,17,26H2,1H3.
What are the key properties of [2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine?
[2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine has a molecular weight of 395.54 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(1,3-dioxolan-2-yl)-4-phenylbutyl]-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl]methanamine is sourced from PubChem (CID 57236398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).