3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid

C13H26N2O3 — CID 63711612

IUPAC3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid
SMILESCCCNC(CN(C)CC1CCCOC1)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-3-6-14-12(13(16)17)9-15(2)8-11-5-4-7-18-10-11/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyNMKHEDUJDBJQPS-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.80
Rot. Bonds8

About 3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid

3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid (PubChem CID 63711612) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid.

Molecular Properties

Compound Name3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid
PubChem CID63711612
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid
SMILESCCCNC(CN(C)CC1CCCOC1)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-3-6-14-12(13(16)17)9-15(2)8-11-5-4-7-18-10-11/h11-12,14H,3-10H2,1-2H3,(H,16,17)
InChIKeyNMKHEDUJDBJQPS-UHFFFAOYSA-N
XLogP0.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[cyclobutylmethyl(methyl)amino]-2-(propylamino)propanoic acid
CID 62861378
1-cyclopropyl-N'-methyl-N'-(oxan-3-ylmethyl)-N-propylethane-1,2-diamine
CID 63913494
N'-methyl-N'-(oxan-3-ylmethyl)-N-propylethane-1,2-diamine
CID 63726664
3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid
CID 63707876
ethyl 2-(ethylamino)-4-[methyl(oxan-3-ylmethyl)amino]butanoate
CID 63713360
N'-methyl-N'-(oxan-3-ylmethyl)-N-propylpropane-1,3-diamine
CID 63726668
2-methyl-4-[[methyl(oxan-3-ylmethyl)carbamoyl]amino]butanoic acid
CID 80541148
1-chloro-3-[methyl(oxan-3-ylmethyl)amino]propan-2-ol
CID 112561683
2-(methylamino)-3-[methyl(oxan-4-ylmethyl)amino]propanoic acid
CID 63711106
N-cyclopropyl-N',2-dimethyl-N'-(oxan-3-ylmethyl)propane-1,3-diamine
CID 63706145
N'-methyl-N'-(oxan-3-ylmethyl)-N-propylbutane-1,4-diamine
CID 63705816
2-N-ethyl-3-methoxy-1-N-methyl-1-N-(oxan-3-ylmethyl)propane-1,2-diamine
CID 107505772

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid?
The IUPAC name of 3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid (CID 63711612) is 3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid.
What is the SMILES notation for 3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid?
The canonical SMILES for 3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid is CCCNC(CN(C)CC1CCCOC1)C(=O)O.
What is the InChIKey of 3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid?
The InChIKey is NMKHEDUJDBJQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-3-6-14-12(13(16)17)9-15(2)8-11-5-4-7-18-10-11/h11-12,14H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid?
3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid has a molecular weight of 258.36 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid is sourced from PubChem (CID 63711612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).