2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid

C14H20N4O2 — CID 122127016

IUPAC2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid
SMILESCn1nnc2cc(CNCCC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C14H20N4O2/c1-14(2,13(19)20)6-7-15-9-10-4-5-12-11(8-10)16-17-18(12)3/h4-5,8,15H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyLOTFWCHZTLLACV-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.56
Rot. Bonds6

About 2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid

2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid (PubChem CID 122127016) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid
PubChem CID122127016
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid
SMILESCn1nnc2cc(CNCCC(C)(C)C(=O)O)ccc21
InChIInChI=1S/C14H20N4O2/c1-14(2,13(19)20)6-7-15-9-10-4-5-12-11(8-10)16-17-18(12)3/h4-5,8,15H,6-7,9H2,1-3H3,(H,19,20)
InChIKeyLOTFWCHZTLLACV-UHFFFAOYSA-N
XLogP1.56
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid?
The IUPAC name of 2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid (CID 122127016) is 2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid.
What is the SMILES notation for 2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid?
The canonical SMILES for 2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid is Cn1nnc2cc(CNCCC(C)(C)C(=O)O)ccc21.
What is the InChIKey of 2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid?
The InChIKey is LOTFWCHZTLLACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-14(2,13(19)20)6-7-15-9-10-4-5-12-11(8-10)16-17-18(12)3/h4-5,8,15H,6-7,9H2,1-3H3,(H,19,20).
What are the key properties of 2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid?
2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid has a molecular weight of 276.34 g/mol, XLogP of 1.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[(1-methylbenzotriazol-5-yl)methylamino]butanoic acid is sourced from PubChem (CID 122127016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).