4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine

C21H43N3O3 — CID 146535464

IUPAC4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine
SMILESCCCOC1(CNC(C)CC2CC(N)(CNC(C)C)CCO2)CCOCC1
InChIInChI=1S/C21H43N3O3/c1-5-9-27-21(7-10-25-11-8-21)16-24-18(4)13-19-14-20(22,6-12-26-19)15-23-17(2)3/h17-19,23-24H,5-16,22H2,1-4H3
InChIKeyBDMCXAMLGXMTPQ-UHFFFAOYSA-N
MW385.59 g/mol
LogP2.20
Rot. Bonds11

About 4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine

4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine (PubChem CID 146535464) has the molecular formula C21H43N3O3 and a molecular weight of 385.59 g/mol. Its IUPAC name is 4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine.

Molecular Properties

Compound Name4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine
PubChem CID146535464
Molecular FormulaC21H43N3O3
Molecular Weight385.59 g/mol
Exact Mass385.33
IUPAC Name4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine
SMILESCCCOC1(CNC(C)CC2CC(N)(CNC(C)C)CCO2)CCOCC1
InChIInChI=1S/C21H43N3O3/c1-5-9-27-21(7-10-25-11-8-21)16-24-18(4)13-19-14-20(22,6-12-26-19)15-23-17(2)3/h17-19,23-24H,5-16,22H2,1-4H3
InChIKeyBDMCXAMLGXMTPQ-UHFFFAOYSA-N
XLogP2.20
TPSA77.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.59
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine?
The IUPAC name of 4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine (CID 146535464) is 4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine.
What is the SMILES notation for 4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine?
The canonical SMILES for 4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine is CCCOC1(CNC(C)CC2CC(N)(CNC(C)C)CCO2)CCOCC1.
What is the InChIKey of 4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine?
The InChIKey is BDMCXAMLGXMTPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H43N3O3/c1-5-9-27-21(7-10-25-11-8-21)16-24-18(4)13-19-14-20(22,6-12-26-19)15-23-17(2)3/h17-19,23-24H,5-16,22H2,1-4H3.
What are the key properties of 4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine?
4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine has a molecular weight of 385.59 g/mol, XLogP of 2.20, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(propan-2-ylamino)methyl]-2-[2-[(4-propoxyoxan-4-yl)methylamino]propyl]oxan-4-amine is sourced from PubChem (CID 146535464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).