N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine

C16H27NO — CID 62572737

IUPACN-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
SMILESCCc1ccc(OCCNCCC(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-5-14-6-8-15(9-7-14)18-13-12-17-11-10-16(2,3)4/h6-9,17H,5,10-13H2,1-4H3
InChIKeyGUIFTGTYQBIVDR-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.65
Rot. Bonds7

About N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine

N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine (PubChem CID 62572737) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound NameN-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
PubChem CID62572737
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
SMILESCCc1ccc(OCCNCCC(C)(C)C)cc1
InChIInChI=1S/C16H27NO/c1-5-14-6-8-15(9-7-14)18-13-12-17-11-10-16(2,3)4/h6-9,17H,5,10-13H2,1-4H3
InChIKeyGUIFTGTYQBIVDR-UHFFFAOYSA-N
XLogP3.65
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572745
N-ethyl-2-(4-ethylphenoxy)ethanamine;hydrochloride
CID 75531601
N-[2-(4-ethylphenoxy)ethyl]hexan-1-amine
CID 55195709
1-(3,3-dimethylbutylamino)-3-(4-ethylphenoxy)propan-2-ol
CID 115581071
N-[2-(4-ethylphenoxy)ethyl]prop-2-yn-1-amine
CID 62571188
4-(4-ethylphenoxy)-2-methylbutan-2-amine
CID 28917779
N-[2-(4-ethylphenoxy)ethyl]aniline
CID 54796136
N'-[2-[2-(4-ethylphenoxy)ethoxy]ethyl]ethane-1,2-diamine
CID 2280740
N-[2-(4-propylphenoxy)ethyl]propan-1-amine
CID 62548210
N-[3-(4-ethylphenoxy)propyl]-4-methylaniline
CID 82096367
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
2-(4-methylphenoxy)-N-[2-(4-methylphenoxy)ethyl]ethanamine
CID 18793139

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The IUPAC name of N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine (CID 62572737) is N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine.
What is the SMILES notation for N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The canonical SMILES for N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine is CCc1ccc(OCCNCCC(C)(C)C)cc1.
What is the InChIKey of N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
The InChIKey is GUIFTGTYQBIVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-5-14-6-8-15(9-7-14)18-13-12-17-11-10-16(2,3)4/h6-9,17H,5,10-13H2,1-4H3.
What are the key properties of N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine?
N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 62572737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).