2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid

C12H23NO2 — CID 103246927

IUPAC2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-9(10(14)15)7-13-12(5,6)8-11(2,3)4/h13H,1,7-8H2,2-6H3,(H,14,15)
InChIKeyVGSNRGABGAQVOH-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.43
Rot. Bonds5

About 2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid

2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid (PubChem CID 103246927) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid
PubChem CID103246927
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid
SMILESC=C(CNC(C)(C)CC(C)(C)C)C(=O)O
InChIInChI=1S/C12H23NO2/c1-9(10(14)15)7-13-12(5,6)8-11(2,3)4/h13H,1,7-8H2,2-6H3,(H,14,15)
InChIKeyVGSNRGABGAQVOH-UHFFFAOYSA-N
XLogP2.43
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Tert-butylamino)methyl]prop-2-enoic acid
CID 56979824
2-(Butylaminomethyl)prop-2-enoic acid
CID 87476634
2-[(Pentylamino)methyl]prop-2-enoic acid
CID 87503709
2-[(Heptylamino)methyl]prop-2-enoic acid
CID 87503931
2-[(Hexylamino)methyl]prop-2-enoic acid
CID 87504774
2-[(Pentan-3-ylamino)methyl]prop-2-enoic acid
CID 103231120
2-[(3-Methylbutan-2-ylamino)methyl]prop-2-enoic acid
CID 103230430
2-[(2-Methylbutan-2-ylamino)methyl]prop-2-enoic acid
CID 103230921
2-[(Butan-2-ylamino)methyl]prop-2-enoic acid
CID 103231003
2-[(Pentan-2-ylamino)methyl]prop-2-enoic acid
CID 103231814
2-[(3-Methylbutylamino)methyl]prop-2-enoic acid
CID 103233297
2-[[5-(Diethylamino)pentan-2-ylamino]methyl]prop-2-enoic acid
CID 103233770

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid?
The IUPAC name of 2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid (CID 103246927) is 2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid is C=C(CNC(C)(C)CC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid?
The InChIKey is VGSNRGABGAQVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-9(10(14)15)7-13-12(5,6)8-11(2,3)4/h13H,1,7-8H2,2-6H3,(H,14,15).
What are the key properties of 2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid?
2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4,4-trimethylpentan-2-ylamino)methyl]prop-2-enoic acid is sourced from PubChem (CID 103246927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).