3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine

C16H27NO — CID 62567303

IUPAC3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine
SMILESCC(OCCNCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H27NO/c1-14(15-8-6-5-7-9-15)18-13-12-17-11-10-16(2,3)4/h5-9,14,17H,10-13H2,1-4H3
InChIKeyGTGUWEBBWVKWPV-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.79
Rot. Bonds7

About 3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine

3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine (PubChem CID 62567303) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine
PubChem CID62567303
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine
SMILESCC(OCCNCCC(C)(C)C)c1ccccc1
InChIInChI=1S/C16H27NO/c1-14(15-8-6-5-7-9-15)18-13-12-17-11-10-16(2,3)4/h5-9,14,17H,10-13H2,1-4H3
InChIKeyGTGUWEBBWVKWPV-UHFFFAOYSA-N
XLogP3.79
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 ≤ 53.79
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-(1-phenylethoxy)ethyl]propan-1-amine
CID 62444581
2-ethoxy-N-[2-(1-phenylethoxy)ethyl]ethanamine
CID 62566170
2-methyl-N-[2-(1-phenylethoxy)ethyl]aniline
CID 55088100
2-fluoro-N-[2-(1-phenylethoxy)ethyl]aniline
CID 55088052
3-fluoro-N-[2-(1-phenylethoxy)ethyl]aniline
CID 55088099
1-(2-bromoethoxy)ethylbenzene
CID 24688557
N'-(3,3-dimethylbutyl)-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 55023556
N'-[2-[(4-tert-butylphenyl)-phenylmethoxy]ethyl]ethane-1,2-diamine
CID 171986728
1-pentoxyethylbenzene;hydrate
CID 174634303
2-(3,3-dimethylbutoxy)-1-phenylpropan-1-ol
CID 66225387
1-(chloromethoxy)ethylbenzene
CID 13140582
3,3-dimethyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)butan-1-amine
CID 60694080

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine (CID 62567303) is 3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine is CC(OCCNCCC(C)(C)C)c1ccccc1.
What is the InChIKey of 3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine?
The InChIKey is GTGUWEBBWVKWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-14(15-8-6-5-7-9-15)18-13-12-17-11-10-16(2,3)4/h5-9,14,17H,10-13H2,1-4H3.
What are the key properties of 3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine?
3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(1-phenylethoxy)ethyl]butan-1-amine is sourced from PubChem (CID 62567303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).