2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline

C17H20ClNO2 — CID 43784482

IUPAC2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCOc1cc(Cl)c(NC(C)c2cccc(C)c2)cc1OC
InChIInChI=1S/C17H20ClNO2/c1-11-6-5-7-13(8-11)12(2)19-15-10-17(21-4)16(20-3)9-14(15)18/h5-10,12,19H,1-4H3
InChIKeyHUPUTUYWCJFNOR-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.84
Rot. Bonds5

About 2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline

2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline (PubChem CID 43784482) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
PubChem CID43784482
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCOc1cc(Cl)c(NC(C)c2cccc(C)c2)cc1OC
InChIInChI=1S/C17H20ClNO2/c1-11-6-5-7-13(8-11)12(2)19-15-10-17(21-4)16(20-3)9-14(15)18/h5-10,12,19H,1-4H3
InChIKeyHUPUTUYWCJFNOR-UHFFFAOYSA-N
XLogP4.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
2,4-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758710
4-chloro-N-[1-(3-fluorophenyl)ethyl]-2,5-dimethoxyaniline
CID 43111565
1-chloro-2-[chloro-(3-methylphenyl)methyl]-4,5-dimethoxybenzene
CID 63432995
2-chloro-N-[1-(3-methylphenyl)ethyl]-5-methylsulfonylaniline
CID 43780658
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloro-4-methylaniline
CID 43772643
4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 82857351
2-chloro-4,5-dimethoxy-N-(3-methylbutan-2-yl)aniline
CID 43712475
2-bromo-4-chloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 81264080
4-bromo-2,3-dichloro-N-[1-(3-methylphenyl)ethyl]aniline
CID 107788093
2,4,5-trichloro-N-[1-(2-methoxy-4-methylphenyl)ethyl]aniline
CID 43759088
4,5-dimethoxy-2-methyl-N-[1-(4-methylphenyl)ethyl]aniline
CID 43716780

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline?
The IUPAC name of 2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline (CID 43784482) is 2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline.
What is the SMILES notation for 2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline?
The canonical SMILES for 2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline is COc1cc(Cl)c(NC(C)c2cccc(C)c2)cc1OC.
What is the InChIKey of 2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline?
The InChIKey is HUPUTUYWCJFNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-11-6-5-7-13(8-11)12(2)19-15-10-17(21-4)16(20-3)9-14(15)18/h5-10,12,19H,1-4H3.
What are the key properties of 2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline?
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline has a molecular weight of 305.81 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline is sourced from PubChem (CID 43784482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).