N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline

C18H23NO4 — CID 46021712

IUPACN-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C18H23NO4/c1-12(13-6-8-15(20-2)17(10-13)22-4)19-14-7-9-16(21-3)18(11-14)23-5/h6-12,19H,1-5H3
InChIKeyVRKWTSFBBKKZDE-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.89
Rot. Bonds7

About N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline

N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline (PubChem CID 46021712) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
PubChem CID46021712
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC NameN-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NC(C)c2ccc(OC)c(OC)c2)cc1OC
InChIInChI=1S/C18H23NO4/c1-12(13-6-8-15(20-2)17(10-13)22-4)19-14-7-9-16(21-3)18(11-14)23-5/h6-12,19H,1-5H3
InChIKeyVRKWTSFBBKKZDE-UHFFFAOYSA-N
XLogP3.89
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[1-(3,4-dimethoxyphenyl)ethyl]aniline
CID 43104722
N-[1-(4-iodophenyl)ethyl]-3,4-dimethoxyaniline
CID 43759998
3-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-4-methylaniline
CID 43107503
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3,4-dimethoxyaniline
CID 43108298
N-[1-(3,4-dimethoxyphenyl)ethyl]-3-fluoroaniline
CID 43194273
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114838632
3-chloro-N-[1-(3,4-dichlorophenyl)ethyl]-4-methoxyaniline
CID 43101909
N-[1-(5-fluoro-3-pyridinyl)ethyl]-3,4-dimethoxyaniline
CID 103930916
4-[1-(3,4-dimethoxyphenyl)ethylamino]pyridine-2-carboxamide
CID 133270581
N-[1-(4-chlorophenyl)ethyl]-4-fluoro-3-methoxyaniline
CID 114837677
N-(2,6-dimethylheptan-4-yl)-3,4-dimethoxyaniline
CID 29054156
3-chloro-N-[1-(3-chloro-4-fluorophenyl)ethyl]-4-methoxyaniline
CID 43100313

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline (CID 46021712) is N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline is COc1ccc(NC(C)c2ccc(OC)c(OC)c2)cc1OC.
What is the InChIKey of N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline?
The InChIKey is VRKWTSFBBKKZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(13-6-8-15(20-2)17(10-13)22-4)19-14-7-9-16(21-3)18(11-14)23-5/h6-12,19H,1-5H3.
What are the key properties of N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline?
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline has a molecular weight of 317.39 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 46021712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).