2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine

C14H27NO3 — CID 89163082

IUPAC2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine
SMILESC#CCOC(C)(C)CCOC(C)CCOCCN
InChIInChI=1S/C14H27NO3/c1-5-9-18-14(3,4)7-11-17-13(2)6-10-16-12-8-15/h1,13H,6-12,15H2,2-4H3
InChIKeyVBPJWWKTNCMZII-UHFFFAOYSA-N
MW257.37 g/mol
LogP1.58
Rot. Bonds11

About 2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine

2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine (PubChem CID 89163082) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine.

Molecular Properties

Compound Name2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine
PubChem CID89163082
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine
SMILESC#CCOC(C)(C)CCOC(C)CCOCCN
InChIInChI=1S/C14H27NO3/c1-5-9-18-14(3,4)7-11-17-13(2)6-10-16-12-8-15/h1,13H,6-12,15H2,2-4H3
InChIKeyVBPJWWKTNCMZII-UHFFFAOYSA-N
XLogP1.58
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-aminoethoxy)butan-2-yloxy]ethanol
CID 138577092
4-(3-methoxy-3-methylbutoxy)pentan-1-amine
CID 106667811
ethane;2-(2-prop-2-ynoxyethoxy)ethanamine
CID 144801544
ethane;2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethanamine
CID 170719391
CID 172894425
CID 172894425
1-(4-aminobutan-2-yloxy)-3-methylpentan-3-amine
CID 89078030
2-(3-methylbutoxy)ethanamine;3-methyl-3-[(2E,4Z)-6-prop-2-ynoxyhexa-2,4-dien-3-yl]oxybutan-1-ol
CID 143306297
3-[3-methyl-3-(2-prop-2-enoyloxyethoxy)butoxy]butyl prop-2-enoate
CID 89231934
3-[3-[(2R)-3-methoxy-2-methylpropoxy]-3-methylbutoxy]-3-methyl-1-prop-2-ynoxybutane
CID 89181317
3-[3-(2-methoxyethoxy)butoxy]propan-1-amine
CID 152877442
(6S)-2,6-dimethyl-2-(3-methyl-3-prop-2-ynoxybutoxy)undecan-5-one
CID 146568470
4-(3-methyl-3-propoxybutoxy)pentanamide
CID 164574576

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine?
The IUPAC name of 2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine (CID 89163082) is 2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine.
What is the SMILES notation for 2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine?
The canonical SMILES for 2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine is C#CCOC(C)(C)CCOC(C)CCOCCN.
What is the InChIKey of 2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine?
The InChIKey is VBPJWWKTNCMZII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-9-18-14(3,4)7-11-17-13(2)6-10-16-12-8-15/h1,13H,6-12,15H2,2-4H3.
What are the key properties of 2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine?
2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine has a molecular weight of 257.37 g/mol, XLogP of 1.58, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methyl-3-prop-2-ynoxybutoxy)butoxy]ethanamine is sourced from PubChem (CID 89163082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).