4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid

C13H23N3O2 — CID 65287582

IUPAC4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid
SMILESCn1ccnc1CNCCC(C)(C)CCC(=O)O
InChIInChI=1S/C13H23N3O2/c1-13(2,5-4-12(17)18)6-7-14-10-11-15-8-9-16(11)3/h8-9,14H,4-7,10H2,1-3H3,(H,17,18)
InChIKeyMBLVNAWWVCTMCZ-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.79
Rot. Bonds8

About 4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid

4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid (PubChem CID 65287582) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid.

Molecular Properties

Compound Name4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid
PubChem CID65287582
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid
SMILESCn1ccnc1CNCCC(C)(C)CCC(=O)O
InChIInChI=1S/C13H23N3O2/c1-13(2,5-4-12(17)18)6-7-14-10-11-15-8-9-16(11)3/h8-9,14H,4-7,10H2,1-3H3,(H,17,18)
InChIKeyMBLVNAWWVCTMCZ-UHFFFAOYSA-N
XLogP1.79
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[(1-methylimidazol-2-yl)methylamino]butan-2-ol
CID 79354937
2,2-dimethyl-3-[(1-methylimidazol-2-yl)methylamino]propanoic acid
CID 79623973
2-[(1-methylimidazol-2-yl)methylamino]ethanol;dihydrochloride
CID 47000713
7-amino-5,5-dimethyl-1-(1-methylimidazol-2-yl)heptan-2-one
CID 116574886
N,N-diethyl-3-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 62351352
2-methyl-1-[(1-methylimidazol-2-yl)methylamino]propan-2-ol
CID 63295776
N-cyclopropyl-3-[(1-methylimidazol-2-yl)methylamino]propanamide
CID 63000677
3-[(1-methylimidazol-2-yl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 55024779
4-[2-[(1-methylimidazol-2-yl)methylamino]ethoxy]benzoic acid
CID 103251727
(1-methylimidazol-2-yl)methylcarbamic acid
CID 89157603
3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 81003658
6-[(4-ethylphenyl)methylamino]-4,4-dimethylhexanoic acid
CID 65287724

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid?
The IUPAC name of 4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid (CID 65287582) is 4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid.
What is the SMILES notation for 4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid?
The canonical SMILES for 4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid is Cn1ccnc1CNCCC(C)(C)CCC(=O)O.
What is the InChIKey of 4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid?
The InChIKey is MBLVNAWWVCTMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,5-4-12(17)18)6-7-14-10-11-15-8-9-16(11)3/h8-9,14H,4-7,10H2,1-3H3,(H,17,18).
What are the key properties of 4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid?
4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid has a molecular weight of 253.35 g/mol, XLogP of 1.79, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-[(1-methylimidazol-2-yl)methylamino]hexanoic acid is sourced from PubChem (CID 65287582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).