ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine

C22H50N2O — CID 144918286

IUPACethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine
SMILESC=C(C)NCCCC(C)(CC)OCCC(C)(CC)CNC.CC.CC
InChIInChI=1S/C18H38N2O.2C2H6/c1-8-17(5,15-19-7)12-14-21-18(6,9-2)11-10-13-20-16(3)4;2*1-2/h19-20H,3,8-15H2,1-2,4-7H3;2*1-2H3
InChIKeyLWJCLYLEQRCGIH-UHFFFAOYSA-N
MW358.66 g/mol
LogP6.15
Rot. Bonds13

About ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine

ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine (PubChem CID 144918286) has the molecular formula C22H50N2O and a molecular weight of 358.66 g/mol. Its IUPAC name is ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine.

Molecular Properties

Compound Nameethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine
PubChem CID144918286
Molecular FormulaC22H50N2O
Molecular Weight358.66 g/mol
Exact Mass358.39
IUPAC Nameethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine
SMILESC=C(C)NCCCC(C)(CC)OCCC(C)(CC)CNC.CC.CC
InChIInChI=1S/C18H38N2O.2C2H6/c1-8-17(5,15-19-7)12-14-21-18(6,9-2)11-10-13-20-16(3)4;2*1-2/h19-20H,3,8-15H2,1-2,4-7H3;2*1-2H3
InChIKeyLWJCLYLEQRCGIH-UHFFFAOYSA-N
XLogP6.15
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.66
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine?
The IUPAC name of ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine (CID 144918286) is ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine.
What is the SMILES notation for ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine?
The canonical SMILES for ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine is C=C(C)NCCCC(C)(CC)OCCC(C)(CC)CNC.CC.CC.
What is the InChIKey of ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine?
The InChIKey is LWJCLYLEQRCGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H38N2O.2C2H6/c1-8-17(5,15-19-7)12-14-21-18(6,9-2)11-10-13-20-16(3)4;2*1-2/h19-20H,3,8-15H2,1-2,4-7H3;2*1-2H3.
What are the key properties of ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine?
ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine has a molecular weight of 358.66 g/mol, XLogP of 6.15, 13 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-N,2-dimethyl-4-[3-methyl-6-(prop-1-en-2-ylamino)hexan-3-yl]oxybutan-1-amine is sourced from PubChem (CID 144918286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).