N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine

C12H25NO — CID 79620521

IUPACN-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine
SMILESC=CCOCC(C)(C)CNC(C)(C)C
InChIInChI=1S/C12H25NO/c1-7-8-14-10-12(5,6)9-13-11(2,3)4/h7,13H,1,8-10H2,2-6H3
InChIKeyAINSBOCLVQYLOD-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.60
Rot. Bonds6

About N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine

N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine (PubChem CID 79620521) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine
PubChem CID79620521
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC NameN-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine
SMILESC=CCOCC(C)(C)CNC(C)(C)C
InChIInChI=1S/C12H25NO/c1-7-8-14-10-12(5,6)9-13-11(2,3)4/h7,13H,1,8-10H2,2-6H3
InChIKeyAINSBOCLVQYLOD-UHFFFAOYSA-N
XLogP2.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine?
The IUPAC name of N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine (CID 79620521) is N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine.
What is the SMILES notation for N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine?
The canonical SMILES for N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine is C=CCOCC(C)(C)CNC(C)(C)C.
What is the InChIKey of N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine?
The InChIKey is AINSBOCLVQYLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-7-8-14-10-12(5,6)9-13-11(2,3)4/h7,13H,1,8-10H2,2-6H3.
What are the key properties of N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine?
N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine has a molecular weight of 199.34 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2,2-dimethyl-3-prop-2-enoxypropan-1-amine is sourced from PubChem (CID 79620521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).