5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine

C22H48N2O3 — CID 123391751

IUPAC5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine
SMILESCC(C)CCOCCNC(C)CCC(C)CCOCCOCCNC(C)C
InChIInChI=1S/C22H48N2O3/c1-19(2)9-13-25-16-12-24-22(6)8-7-21(5)10-14-26-17-18-27-15-11-23-20(3)4/h19-24H,7-18H2,1-6H3
InChIKeyXGMCLKYWAQNVOW-UHFFFAOYSA-N
MW388.64 g/mol
LogP3.86
Rot. Bonds20

About 5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine

5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine (PubChem CID 123391751) has the molecular formula C22H48N2O3 and a molecular weight of 388.64 g/mol. Its IUPAC name is 5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine.

Molecular Properties

Compound Name5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine
PubChem CID123391751
Molecular FormulaC22H48N2O3
Molecular Weight388.64 g/mol
Exact Mass388.37
IUPAC Name5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine
SMILESCC(C)CCOCCNC(C)CCC(C)CCOCCOCCNC(C)C
InChIInChI=1S/C22H48N2O3/c1-19(2)9-13-25-16-12-24-22(6)8-7-21(5)10-14-26-17-18-27-15-11-23-20(3)4/h19-24H,7-18H2,1-6H3
InChIKeyXGMCLKYWAQNVOW-UHFFFAOYSA-N
XLogP3.86
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.64
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine?
The IUPAC name of 5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine (CID 123391751) is 5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine.
What is the SMILES notation for 5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine?
The canonical SMILES for 5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine is CC(C)CCOCCNC(C)CCC(C)CCOCCOCCNC(C)C.
What is the InChIKey of 5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine?
The InChIKey is XGMCLKYWAQNVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H48N2O3/c1-19(2)9-13-25-16-12-24-22(6)8-7-21(5)10-14-26-17-18-27-15-11-23-20(3)4/h19-24H,7-18H2,1-6H3.
What are the key properties of 5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine?
5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine has a molecular weight of 388.64 g/mol, XLogP of 3.86, 20 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-(3-methylbutoxy)ethyl]-7-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]heptan-2-amine is sourced from PubChem (CID 123391751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).