N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride

C10H21ClN2O3 — CID 173340844

IUPACN-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
SMILESC=CC(=O)NC(C)(C)CC(=O)O.CNC.Cl
InChIInChI=1S/C8H13NO3.C2H7N.ClH/c1-4-6(10)9-8(2,3)5-7(11)12;1-3-2;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);3H,1-2H3;1H
InChIKeyFNXKQLYYIRVQIV-UHFFFAOYSA-N
MW252.74 g/mol
LogP0.80
Rot. Bonds4

About N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride

N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride (PubChem CID 173340844) has the molecular formula C10H21ClN2O3 and a molecular weight of 252.74 g/mol. Its IUPAC name is N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride.

Molecular Properties

Compound NameN-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
PubChem CID173340844
Molecular FormulaC10H21ClN2O3
Molecular Weight252.74 g/mol
Exact Mass252.12
IUPAC NameN-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride
SMILESC=CC(=O)NC(C)(C)CC(=O)O.CNC.Cl
InChIInChI=1S/C8H13NO3.C2H7N.ClH/c1-4-6(10)9-8(2,3)5-7(11)12;1-3-2;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);3H,1-2H3;1H
InChIKeyFNXKQLYYIRVQIV-UHFFFAOYSA-N
XLogP0.80
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride?
The IUPAC name of N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride (CID 173340844) is N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride.
What is the SMILES notation for N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride?
The canonical SMILES for N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride is C=CC(=O)NC(C)(C)CC(=O)O.CNC.Cl.
What is the InChIKey of N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride?
The InChIKey is FNXKQLYYIRVQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3.C2H7N.ClH/c1-4-6(10)9-8(2,3)5-7(11)12;1-3-2;/h4H,1,5H2,2-3H3,(H,9,10)(H,11,12);3H,1-2H3;1H.
What are the key properties of N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride?
N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride has a molecular weight of 252.74 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylmethanamine;3-methyl-3-(prop-2-enoylamino)butanoic acid;hydrochloride is sourced from PubChem (CID 173340844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).