N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine

C16H26ClNO2 — CID 2935653

IUPACN-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine
SMILESCCC(C)NCCOCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C16H26ClNO2/c1-5-14(4)18-6-7-19-8-9-20-15-10-12(2)16(17)13(3)11-15/h10-11,14,18H,5-9H2,1-4H3
InChIKeyDXLYNCCYRVAILX-UHFFFAOYSA-N
MW299.84 g/mol
LogP3.74
Rot. Bonds9

About N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine

N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine (PubChem CID 2935653) has the molecular formula C16H26ClNO2 and a molecular weight of 299.84 g/mol. Its IUPAC name is N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine.

Molecular Properties

Compound NameN-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine
PubChem CID2935653
Molecular FormulaC16H26ClNO2
Molecular Weight299.84 g/mol
Exact Mass299.17
IUPAC NameN-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine
SMILESCCC(C)NCCOCCOc1cc(C)c(Cl)c(C)c1
InChIInChI=1S/C16H26ClNO2/c1-5-14(4)18-6-7-19-8-9-20-15-10-12(2)16(17)13(3)11-15/h10-11,14,18H,5-9H2,1-4H3
InChIKeyDXLYNCCYRVAILX-UHFFFAOYSA-N
XLogP3.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(2-ethoxyethoxy)-1,3-dimethylbenzene
CID 112828342
(2R)-N-[2-(2-phenoxyethoxy)ethyl]butan-2-amine
CID 2299919
(2S)-N-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2184444
N-[2-[2-(2-bromo-6-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2935222
N-[2-[2-(2,5-dichlorophenoxy)ethoxy]ethyl]butan-2-amine
CID 2935622
N-[2-(2-ethoxyethoxy)ethyl]butan-2-amine
CID 62565963
(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 2182357
2-chloro-1,3-dimethyl-5-propoxybenzene
CID 123140196
2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]propan-1-amine
CID 82353498
N-[2-[2-(4-chloronaphthalen-1-yl)oxyethoxy]ethyl]butan-2-amine
CID 2935926
(2R)-N-[2-(4-chloro-3-ethylphenoxy)ethyl]butan-2-amine
CID 2184559
N-[2-[2-(2,6-dimethoxyphenoxy)ethoxy]ethyl]butan-2-amine
CID 2934297

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine?
The IUPAC name of N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine (CID 2935653) is N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine.
What is the SMILES notation for N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine?
The canonical SMILES for N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine is CCC(C)NCCOCCOc1cc(C)c(Cl)c(C)c1.
What is the InChIKey of N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine?
The InChIKey is DXLYNCCYRVAILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO2/c1-5-14(4)18-6-7-19-8-9-20-15-10-12(2)16(17)13(3)11-15/h10-11,14,18H,5-9H2,1-4H3.
What are the key properties of N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine?
N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine has a molecular weight of 299.84 g/mol, XLogP of 3.74, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]ethyl]butan-2-amine is sourced from PubChem (CID 2935653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).