4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid

C15H29NO3 — CID 62390838

IUPAC4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCCCN(CC1(C(=O)O)CCOCC1)C(C)C
InChIInChI=1S/C15H29NO3/c1-4-5-6-9-16(13(2)3)12-15(14(17)18)7-10-19-11-8-15/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyXQRREHLKNCKPFS-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.77
Rot. Bonds8

About 4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid

4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 62390838) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is 4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid
PubChem CID62390838
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Name4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid
SMILESCCCCCN(CC1(C(=O)O)CCOCC1)C(C)C
InChIInChI=1S/C15H29NO3/c1-4-5-6-9-16(13(2)3)12-15(14(17)18)7-10-19-11-8-15/h13H,4-12H2,1-3H3,(H,17,18)
InChIKeyXQRREHLKNCKPFS-UHFFFAOYSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[propan-2-yl(propyl)amino]methyl]oxolane-3-carboxylic acid
CID 62272855
N-[[4-(aminomethyl)oxan-4-yl]methyl]-N-propan-2-ylpentan-1-amine
CID 62392039
3-[[2-methylpropyl(propan-2-yl)amino]methyl]oxolane-3-carboxylic acid
CID 62270699
N-[[3-(methylaminomethyl)oxolan-3-yl]methyl]-N-propan-2-ylpentan-1-amine
CID 62259286
N-[[1-(bromomethyl)cyclopropyl]methyl]-N-propan-2-ylpentan-1-amine
CID 65013731
3-dodecyloxolane-3-carboxylic acid
CID 63402957
2,2-dimethyl-3-[pentyl(propan-2-yl)amino]propanoic acid
CID 62271230
1-[[[pentyl(propan-2-yl)carbamoyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 115434197
4-[(2-butylsulfanylpropanoylamino)methyl]oxane-4-carboxylic acid
CID 120542809
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
[4-[[methyl(pentyl)amino]methyl]oxan-4-yl]methanol
CID 62391542
4-[[cyclopropyl(methyl)amino]methyl]oxane-4-carboxylic acid
CID 62390479

Frequently Asked Questions

What is the IUPAC name of 4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid (CID 62390838) is 4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid is CCCCCN(CC1(C(=O)O)CCOCC1)C(C)C.
What is the InChIKey of 4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is XQRREHLKNCKPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-4-5-6-9-16(13(2)3)12-15(14(17)18)7-10-19-11-8-15/h13H,4-12H2,1-3H3,(H,17,18).
What are the key properties of 4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid?
4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 271.40 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[pentyl(propan-2-yl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 62390838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).