N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine

C28H51NO4 — CID 173131029

IUPACN-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine
SMILESCC(CC(NC(CC(C)C1CCCCO1)C1CCCCO1)C1CCCCO1)C1CCCCO1
InChIInChI=1S/C28H51NO4/c1-21(25-11-3-7-15-30-25)19-23(27-13-5-9-17-32-27)29-24(28-14-6-10-18-33-28)20-22(2)26-12-4-8-16-31-26/h21-29H,3-20H2,1-2H3
InChIKeyWCPXJLGFBHLNTF-UHFFFAOYSA-N
MW465.72 g/mol
LogP5.64
Rot. Bonds10

About N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine

N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine (PubChem CID 173131029) has the molecular formula C28H51NO4 and a molecular weight of 465.72 g/mol. Its IUPAC name is N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine.

Molecular Properties

Compound NameN-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine
PubChem CID173131029
Molecular FormulaC28H51NO4
Molecular Weight465.72 g/mol
Exact Mass465.38
IUPAC NameN-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine
SMILESCC(CC(NC(CC(C)C1CCCCO1)C1CCCCO1)C1CCCCO1)C1CCCCO1
InChIInChI=1S/C28H51NO4/c1-21(25-11-3-7-15-30-25)19-23(27-13-5-9-17-32-27)29-24(28-14-6-10-18-33-28)20-22(2)26-12-4-8-16-31-26/h21-29H,3-20H2,1-2H3
InChIKeyWCPXJLGFBHLNTF-UHFFFAOYSA-N
XLogP5.64
TPSA48.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.72
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-bis(oxan-2-yl)butan-1-ol
CID 173130770
(2S)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 102227489
(2R)-2-[(2R)-oxan-2-yl]propan-1-ol
CID 124662505
2-cyclopropyl-N-methyl-1-(oxan-2-yl)ethanamine
CID 104986525
2-heptan-2-yloxane
CID 67835602
3,5-dimethyl-1-(oxan-2-yl)-N-propylhexan-1-amine
CID 114201822
1-(oxolan-2-yl)-N-propan-2-ylethane-1,2-diamine
CID 82835407
magnesium;2-pentan-2-yloxane;chloride
CID 163490029
(1R)-N-methyl-1-[(2S)-oxan-2-yl]ethanamine
CID 144712346
3-methyl-1-(oxolan-2-yl)-N-propylpentan-1-amine
CID 65328870
1-(oxan-2-yl)heptylhydrazine
CID 105293967
4,4,4-trifluoro-N-methyl-1-(oxan-2-yl)butan-1-amine
CID 104992872

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine?
The IUPAC name of N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine (CID 173131029) is N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine.
What is the SMILES notation for N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine?
The canonical SMILES for N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine is CC(CC(NC(CC(C)C1CCCCO1)C1CCCCO1)C1CCCCO1)C1CCCCO1.
What is the InChIKey of N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine?
The InChIKey is WCPXJLGFBHLNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H51NO4/c1-21(25-11-3-7-15-30-25)19-23(27-13-5-9-17-32-27)29-24(28-14-6-10-18-33-28)20-22(2)26-12-4-8-16-31-26/h21-29H,3-20H2,1-2H3.
What are the key properties of N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine?
N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine has a molecular weight of 465.72 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-bis(oxan-2-yl)butyl]-1,3-bis(oxan-2-yl)butan-1-amine is sourced from PubChem (CID 173131029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).