N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine

C33H42FNO2 — CID 70894695

IUPACN-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine
SMILESCCc1cc(F)ccc1OC(C)C(C)CN(Cc1ccccc1)CC(C)C1(C)CCc2ccccc2O1
InChIInChI=1S/C33H42FNO2/c1-6-28-20-30(34)16-17-31(28)36-26(4)24(2)21-35(23-27-12-8-7-9-13-27)22-25(3)33(5)19-18-29-14-10-11-15-32(29)37-33/h7-17,20,24-26H,6,18-19,21-23H2,1-5H3
InChIKeySJBSFASDSDZGLV-UHFFFAOYSA-N
MW503.70 g/mol
LogP7.71
Rot. Bonds11

About N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine

N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine (PubChem CID 70894695) has the molecular formula C33H42FNO2 and a molecular weight of 503.70 g/mol. Its IUPAC name is N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine.

Molecular Properties

Compound NameN-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine
PubChem CID70894695
Molecular FormulaC33H42FNO2
Molecular Weight503.70 g/mol
Exact Mass503.32
IUPAC NameN-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine
SMILESCCc1cc(F)ccc1OC(C)C(C)CN(Cc1ccccc1)CC(C)C1(C)CCc2ccccc2O1
InChIInChI=1S/C33H42FNO2/c1-6-28-20-30(34)16-17-31(28)36-26(4)24(2)21-35(23-27-12-8-7-9-13-27)22-25(3)33(5)19-18-29-14-10-11-15-32(29)37-33/h7-17,20,24-26H,6,18-19,21-23H2,1-5H3
InChIKeySJBSFASDSDZGLV-UHFFFAOYSA-N
XLogP7.71
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.70
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl(methyl)amino]-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 62051933
2-[benzyl-[2-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)-2-hydroxyethyl]amino]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanol;methane
CID 159568558
2-[[benzyl(propan-2-yl)amino]methyl]-4-fluorobenzonitrile
CID 103760606
3-[4-fluoro-2-(hydroxymethyl)phenoxy]butan-2-ol
CID 107698582
[(2S)-3-[benzyl-[(2,4-difluorophenyl)methyl]amino]-2-hydroxypropyl] butanoate
CID 93164825
2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760548
2-(chloromethyl)-4-fluoro-1-pentan-3-yloxybenzene
CID 107698824
ethane;6-fluoro-2,2-dimethyl-3,4-dihydrochromene
CID 143131950
1-[benzyl(methyl)amino]-3-[(3,4-dimethoxyphenyl)methyl-ethylamino]propan-2-ol
CID 47092518
2,2-difluoro-3,4-dihydrochromene
CID 14418574
2-(bromomethyl)-4-fluoro-1-phenylmethoxybenzene
CID 90051014
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine?
The IUPAC name of N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine (CID 70894695) is N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine.
What is the SMILES notation for N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine?
The canonical SMILES for N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine is CCc1cc(F)ccc1OC(C)C(C)CN(Cc1ccccc1)CC(C)C1(C)CCc2ccccc2O1.
What is the InChIKey of N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine?
The InChIKey is SJBSFASDSDZGLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FNO2/c1-6-28-20-30(34)16-17-31(28)36-26(4)24(2)21-35(23-27-12-8-7-9-13-27)22-25(3)33(5)19-18-29-14-10-11-15-32(29)37-33/h7-17,20,24-26H,6,18-19,21-23H2,1-5H3.
What are the key properties of N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine?
N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine has a molecular weight of 503.70 g/mol, XLogP of 7.71, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(2-ethyl-4-fluorophenoxy)-2-methyl-N-[2-(2-methyl-3,4-dihydrochromen-2-yl)propyl]butan-1-amine is sourced from PubChem (CID 70894695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).