4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine

C28H60N2O3 — CID 89130713

IUPAC4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine
SMILESCC(N)CC(C)(C)OCC(C)C(C)(C)C(C)OCCC(C)(C)C(C)(C)OCC(C)C(C)(C)N
InChIInChI=1S/C28H60N2O3/c1-20(18-32-25(7,8)17-22(3)29)26(9,10)23(4)31-16-15-24(5,6)28(13,14)33-19-21(2)27(11,12)30/h20-23H,15-19,29-30H2,1-14H3
InChIKeyPWNKIJYQXKFONA-UHFFFAOYSA-N
MW472.80 g/mol
LogP6.17
Rot. Bonds16

About 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine

4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine (PubChem CID 89130713) has the molecular formula C28H60N2O3 and a molecular weight of 472.80 g/mol. Its IUPAC name is 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine.

Molecular Properties

Compound Name4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine
PubChem CID89130713
Molecular FormulaC28H60N2O3
Molecular Weight472.80 g/mol
Exact Mass472.46
IUPAC Name4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine
SMILESCC(N)CC(C)(C)OCC(C)C(C)(C)C(C)OCCC(C)(C)C(C)(C)OCC(C)C(C)(C)N
InChIInChI=1S/C28H60N2O3/c1-20(18-32-25(7,8)17-22(3)29)26(9,10)23(4)31-16-15-24(5,6)28(13,14)33-19-21(2)27(11,12)30/h20-23H,15-19,29-30H2,1-14H3
InChIKeyPWNKIJYQXKFONA-UHFFFAOYSA-N
XLogP6.17
TPSA79.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.80
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine with MolForge

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Related Compounds

2,3-dimethyl-4-[2,3,3-trimethyl-5-[(2-methylpropan-2-yl)oxy]pentan-2-yl]oxybutan-2-amine
CID 89018610
4-[5-[5-(3-amino-2-methylbutan-2-yl)oxy-2,3,3,4-tetramethylpentan-2-yl]oxy-2,3,3-trimethylpentan-2-yl]oxy-2,3-dimethylbutan-2-amine
CID 175624779
N-[4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3,4-tetramethylpentoxy]-4-methylpentan-2-yl]-3,3,4-trifluoro-2,2,4-trimethylpentanamide
CID 129140644
4-(3-amino-2,3-dimethylbutoxy)-3,4-dimethyl-1-[(2-methylpropan-2-yl)oxy]pentan-3-amine
CID 131965733
2-methyl-4-[2,3,3,4-tetramethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxypentan-2-yl]oxybutan-2-ol
CID 90349773
(2S)-1-[1-(2,4-dimethylpentan-2-yloxy)propan-2-yloxy]propan-2-amine
CID 166829521
4-[6-(2-aminopropoxy)-4-(2-aminopropoxymethyl)-4-ethyl-2,6-dimethylheptan-2-yl]oxy-2,3-dimethylbutan-2-amine
CID 170286523
4-[2-[4-(4-methoxy-2-methylbutan-2-yl)oxy-2-methylbutan-2-yl]oxy-4-methyl-4-[2-methyl-4-(2-methyl-4-propan-2-yloxybutan-2-yl)oxybutan-2-yl]oxypentoxy]-3,3,4-trimethyl-1-[2-methyl-4-[(2-methylpropan-2-yl)oxy]butan-2-yl]oxypentane
CID 138534237
2-methyl-4-[2,3,3-trimethyl-5-(2,3,3-trimethyl-5-propan-2-yloxypentan-2-yl)oxyhexan-2-yl]oxybutan-2-ol
CID 87098256
4-amino-2-(3-amino-2,3-dimethylbutoxy)-3-methylbutane-2-thiol
CID 130217524
3-(2-aminopropoxy)-3-methylbutan-1-amine
CID 139317825
2-[4-[5-(5-butan-2-yloxy-2,3,3-trimethylpentan-2-yl)oxy-2,3,3-trimethylhexan-2-yl]oxy-2-methylbutan-2-yl]oxyethyl 2-tert-butyl-4-methylpentanoate
CID 155277269

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine?
The IUPAC name of 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine (CID 89130713) is 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine.
What is the SMILES notation for 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine?
The canonical SMILES for 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine is CC(N)CC(C)(C)OCC(C)C(C)(C)C(C)OCCC(C)(C)C(C)(C)OCC(C)C(C)(C)N.
What is the InChIKey of 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine?
The InChIKey is PWNKIJYQXKFONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H60N2O3/c1-20(18-32-25(7,8)17-22(3)29)26(9,10)23(4)31-16-15-24(5,6)28(13,14)33-19-21(2)27(11,12)30/h20-23H,15-19,29-30H2,1-14H3.
What are the key properties of 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine?
4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine has a molecular weight of 472.80 g/mol, XLogP of 6.17, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3-amino-2,3-dimethylbutoxy)-3,3,4-trimethylpentoxy]-2,3,3-trimethylpentoxy]-4-methylpentan-2-amine is sourced from PubChem (CID 89130713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).