N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol

About N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol

N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 142915104) has the molecular formula C33H45FN2O4 and a molecular weight of 552.73 g/mol. Its IUPAC name is N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name	N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID	142915104
Molecular Formula	C33H45FN2O4
Molecular Weight	552.73 g/mol
Exact Mass	552.34
IUPAC Name	N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol
SMILES	CCN(Cc1ccc(OCCN(C)C(C)C)c(F)c1)c1ccc(OC)c(OC)c1.Oc1ccc2c(c1)CCCC2
InChI	InChI=1S/C23H33FN2O3.C10H12O/c1-7-26(19-9-11-22(27-5)23(15-19)28-6)16-18-8-10-21(20(24)14-18)29-13-12-25(4)17(2)3;11-10-6-5-8-3-1-2-4-9(8)7-10/h8-11,14-15,17H,7,12-13,16H2,1-6H3;5-7,11H,1-4H2
InChIKey	KHUNOKUMGZIADW-UHFFFAOYSA-N
XLogP	6.86
TPSA	54.40 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.73
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol?

The IUPAC name of N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol (CID 142915104) is N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol.

What is the SMILES notation for N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol?

The canonical SMILES for N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol is CCN(Cc1ccc(OCCN(C)C(C)C)c(F)c1)c1ccc(OC)c(OC)c1.Oc1ccc2c(c1)CCCC2.

What is the InChIKey of N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol?

The InChIKey is KHUNOKUMGZIADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O3.C10H12O/c1-7-26(19-9-11-22(27-5)23(15-19)28-6)16-18-8-10-21(20(24)14-18)29-13-12-25(4)17(2)3;11-10-6-5-8-3-1-2-4-9(8)7-10/h8-11,14-15,17H,7,12-13,16H2,1-6H3;5-7,11H,1-4H2.

What are the key properties of N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol?

N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 552.73 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N-[[3-fluoro-4-[2-[methyl(propan-2-yl)amino]ethoxy]phenyl]methyl]-3,4-dimethoxyaniline;5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 142915104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).