3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine

C27H31NO3 — CID 42869856

IUPAC3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine
SMILESCC(C)c1ccc(OC(CCN(C)Cc2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H31NO3/c1-20(2)22-9-12-24(13-10-22)31-25(23-11-14-26-27(17-23)30-19-29-26)15-16-28(3)18-21-7-5-4-6-8-21/h4-14,17,20,25H,15-16,18-19H2,1-3H3
InChIKeyBDKHTKWDDZNQJW-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.18
Rot. Bonds9

About 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine

3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine (PubChem CID 42869856) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine
PubChem CID42869856
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine
SMILESCC(C)c1ccc(OC(CCN(C)Cc2ccccc2)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C27H31NO3/c1-20(2)22-9-12-24(13-10-22)31-25(23-11-14-26-27(17-23)30-19-29-26)15-16-28(3)18-21-7-5-4-6-8-21/h4-14,17,20,25H,15-16,18-19H2,1-3H3
InChIKeyBDKHTKWDDZNQJW-UHFFFAOYSA-N
XLogP6.18
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-[4-(1,3-benzodioxol-5-yloxy)phenoxy]-3-(4-chlorophenyl)propyl]-methylamino]acetic acid
CID 22679162
N-[3-(1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 2922076
ethyl 2-[[3-(1,3-benzodioxol-5-yloxy)-3-(4-chlorophenyl)propyl]-methylamino]acetate
CID 21019922
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylbutan-2-amine
CID 171532334
2-(1,3-benzodioxol-5-yl)-N-benzyl-N-methylethanamine;ethane;ethene
CID 171532305
N-[3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 2920636
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 1071993
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methoxyphenyl)piperazine
CID 101093529
N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-[(4-methoxyphenyl)methyl-methylamino]acetamide
CID 8761159
1-[3-(1,3-benzodioxol-5-yl)-3-phenoxypropyl]-4-(2-methylphenyl)piperazine
CID 42867943
N-benzyl-N-methyl-3-(4-methylphenoxy)-3-thiophen-2-ylpropan-1-amine
CID 42867719
N-benzyl-3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;3-(3,4-dimethoxyphenyl)-N-methyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine;oxalic acid
CID 173146406

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine (CID 42869856) is 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine is CC(C)c1ccc(OC(CCN(C)Cc2ccccc2)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine?
The InChIKey is BDKHTKWDDZNQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-20(2)22-9-12-24(13-10-22)31-25(23-11-14-26-27(17-23)30-19-29-26)15-16-28(3)18-21-7-5-4-6-8-21/h4-14,17,20,25H,15-16,18-19H2,1-3H3.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine?
3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine has a molecular weight of 417.55 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-benzyl-N-methyl-3-(4-propan-2-ylphenoxy)propan-1-amine is sourced from PubChem (CID 42869856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).