2-(2,2-dimethylheptylamino)hexanoic acid

C15H31NO2 — CID 103259108

IUPAC2-(2,2-dimethylheptylamino)hexanoic acid
SMILESCCCCCC(C)(C)CNC(CCCC)C(=O)O
InChIInChI=1S/C15H31NO2/c1-5-7-9-11-15(3,4)12-16-13(14(17)18)10-8-6-2/h13,16H,5-12H2,1-4H3,(H,17,18)
InChIKeyKMZNEXAZYPABOL-UHFFFAOYSA-N
MW257.42 g/mol
LogP3.83
Rot. Bonds11

About 2-(2,2-dimethylheptylamino)hexanoic acid

2-(2,2-dimethylheptylamino)hexanoic acid (PubChem CID 103259108) has the molecular formula C15H31NO2 and a molecular weight of 257.42 g/mol. Its IUPAC name is 2-(2,2-dimethylheptylamino)hexanoic acid.

Molecular Properties

Compound Name2-(2,2-dimethylheptylamino)hexanoic acid
PubChem CID103259108
Molecular FormulaC15H31NO2
Molecular Weight257.42 g/mol
Exact Mass257.24
IUPAC Name2-(2,2-dimethylheptylamino)hexanoic acid
SMILESCCCCCC(C)(C)CNC(CCCC)C(=O)O
InChIInChI=1S/C15H31NO2/c1-5-7-9-11-15(3,4)12-16-13(14(17)18)10-8-6-2/h13,16H,5-12H2,1-4H3,(H,17,18)
InChIKeyKMZNEXAZYPABOL-UHFFFAOYSA-N
XLogP3.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.42
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,2-dimethylheptylamino)butanoate
CID 113292642
(2R)-2-(2,2-dimethylheptylcarbamoylamino)pentanoic acid
CID 107567309
methyl 2-[(5-hydroxy-2,2-dimethylpentyl)amino]hexanoate
CID 106149126
2-(2,2,3,3-tetrafluoropropylamino)hexanoic acid
CID 106294351
2-(dodecylamino)hexanoic acid
CID 139637216
2-[2-(1-carboxynonylamino)ethylamino]decanoic acid
CID 86120299
2-(1-carboxypentylamino)hexanoic acid
CID 22643835
2-(propylamino)tetradecanoic acid
CID 54527307
2-(pentylamino)octanoic acid
CID 129188286
4,4-dimethyl-5-(undecan-6-ylamino)pentan-1-ol
CID 106144836
2-[(2-methoxy-2-oxoethyl)amino]hexanoic acid
CID 103231211
2-[[2-(ethylamino)-2-oxoethyl]amino]hexanoic acid
CID 103238421

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylheptylamino)hexanoic acid?
The IUPAC name of 2-(2,2-dimethylheptylamino)hexanoic acid (CID 103259108) is 2-(2,2-dimethylheptylamino)hexanoic acid.
What is the SMILES notation for 2-(2,2-dimethylheptylamino)hexanoic acid?
The canonical SMILES for 2-(2,2-dimethylheptylamino)hexanoic acid is CCCCCC(C)(C)CNC(CCCC)C(=O)O.
What is the InChIKey of 2-(2,2-dimethylheptylamino)hexanoic acid?
The InChIKey is KMZNEXAZYPABOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31NO2/c1-5-7-9-11-15(3,4)12-16-13(14(17)18)10-8-6-2/h13,16H,5-12H2,1-4H3,(H,17,18).
What are the key properties of 2-(2,2-dimethylheptylamino)hexanoic acid?
2-(2,2-dimethylheptylamino)hexanoic acid has a molecular weight of 257.42 g/mol, XLogP of 3.83, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylheptylamino)hexanoic acid is sourced from PubChem (CID 103259108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).