N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline

C13H21NO4 — CID 63698128

IUPACN-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCC(OC)OC)c1
InChIInChI=1S/C13H21NO4/c1-15-7-8-18-12-6-4-5-11(9-12)14-10-13(16-2)17-3/h4-6,9,13-14H,7-8,10H2,1-3H3
InChIKeyXDDCUUFDEAPVNO-UHFFFAOYSA-N
MW255.31 g/mol
LogP1.74
Rot. Bonds9

About N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline

N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline (PubChem CID 63698128) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline
PubChem CID63698128
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC NameN-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCC(OC)OC)c1
InChIInChI=1S/C13H21NO4/c1-15-7-8-18-12-6-4-5-11(9-12)14-10-13(16-2)17-3/h4-6,9,13-14H,7-8,10H2,1-3H3
InChIKeyXDDCUUFDEAPVNO-UHFFFAOYSA-N
XLogP1.74
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)aniline
CID 55233867
3-(2-methoxyethoxy)-N-[2-(4-methylphenoxy)propyl]aniline
CID 54803087
N-[2-(2,6-dimethylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803104
N-[2-(4-tert-butylphenoxy)propyl]-3-(2-methoxyethoxy)aniline
CID 54803138
N-(cyclopropylmethyl)-3-(2-methoxyethoxy)aniline
CID 54803051
3-(2-methoxyethoxy)-N-pentan-3-ylaniline
CID 54864774
3-(2-methoxyethoxy)-N-[2-(4-methoxyphenoxy)ethyl]aniline
CID 54803079
3-(2-methoxyethoxy)-N-phenylaniline
CID 156904975
N-hexyl-3-(2-methoxyethoxy)aniline
CID 54803081
N-(2-chloroprop-2-enyl)-3-(2-methoxyethoxy)aniline
CID 167880606
N-[2-(4-tert-butylphenoxy)ethyl]-3-(2-methoxyethoxy)aniline
CID 54803038
N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934782

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline?
The IUPAC name of N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline (CID 63698128) is N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline?
The canonical SMILES for N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline is COCCOc1cccc(NCC(OC)OC)c1.
What is the InChIKey of N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline?
The InChIKey is XDDCUUFDEAPVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-15-7-8-18-12-6-4-5-11(9-12)14-10-13(16-2)17-3/h4-6,9,13-14H,7-8,10H2,1-3H3.
What are the key properties of N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline?
N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline has a molecular weight of 255.31 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethoxyethyl)-3-(2-methoxyethoxy)aniline is sourced from PubChem (CID 63698128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).