3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine

C18H35NO3 — CID 20740956

IUPAC3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine
SMILESC=CCOCC(CC)(COCC=C)COCCCNCCC
InChIInChI=1S/C18H35NO3/c1-5-10-19-11-9-14-22-17-18(8-4,15-20-12-6-2)16-21-13-7-3/h6-7,19H,2-3,5,8-17H2,1,4H3
InChIKeyQRRNJIBDASJPPR-UHFFFAOYSA-N
MW313.48 g/mol
LogP3.19
Rot. Bonds17

About 3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine

3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine (PubChem CID 20740956) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is 3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine
PubChem CID20740956
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC Name3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine
SMILESC=CCOCC(CC)(COCC=C)COCCCNCCC
InChIInChI=1S/C18H35NO3/c1-5-10-19-11-9-14-22-17-18(8-4,15-20-12-6-2)16-21-13-7-3/h6-7,19H,2-3,5,8-17H2,1,4H3
InChIKeyQRRNJIBDASJPPR-UHFFFAOYSA-N
XLogP3.19
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-pentoxy-N-propylpropan-1-amine
CID 62451352
3-hexoxy-N-propylpropan-1-amine
CID 62456253
2-ethyl-2-[(3-propoxypropylamino)methyl]butan-1-ol
CID 82942000
2,2-diethyl-N-propyl-5-(2,2,2-trifluoroethoxy)pentan-1-amine
CID 62724244
2-ethyl-2-(hydroxymethyl)propane-1,3-diol;3-prop-2-enoxy-2,2-bis(prop-2-enoxymethyl)propan-1-ol
CID 88725463
2,2-bis(prop-2-enoxymethyl)butan-1-ol;titanium(3+)
CID 175725412
5-pentoxy-N-propylpentan-1-amine
CID 62451179
2-ethyl-N-propyl-2-[3-(2,2,2-trifluoroethoxy)propyl]hexan-1-amine
CID 62726032
[2-[[dihydroxy(methylidene)-λ5-phosphanyl]oxymethyl]-2-(prop-2-enoxymethyl)butyl] dihydrogen phosphate
CID 89278353
2-butoxy-N-(2-pent-4-enoxyethyl)ethanamine
CID 79114442
N-(2-but-3-enoxyethyl)-2-butoxyethanamine
CID 62598699
3-[2-(3-aminopropoxymethyl)-2-(butoxymethyl)butoxy]propan-1-amine
CID 170363790

Frequently Asked Questions

What is the IUPAC name of 3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine?
The IUPAC name of 3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine (CID 20740956) is 3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine.
What is the SMILES notation for 3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine?
The canonical SMILES for 3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine is C=CCOCC(CC)(COCC=C)COCCCNCCC.
What is the InChIKey of 3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine?
The InChIKey is QRRNJIBDASJPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-5-10-19-11-9-14-22-17-18(8-4,15-20-12-6-2)16-21-13-7-3/h6-7,19H,2-3,5,8-17H2,1,4H3.
What are the key properties of 3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine?
3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine has a molecular weight of 313.48 g/mol, XLogP of 3.19, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-bis(prop-2-enoxymethyl)butoxy]-N-propylpropan-1-amine is sourced from PubChem (CID 20740956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).