azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride

C10H21ClN2O2 — CID 87161067

IUPACazane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride
SMILESC=CC(C)(C)NC(C)C(=C)C(=O)O.Cl.N
InChIInChI=1S/C10H17NO2.ClH.H3N/c1-6-10(4,5)11-8(3)7(2)9(12)13;;/h6,8,11H,1-2H2,3-5H3,(H,12,13);1H;1H3
InChIKeyHSECLFNVRJXEHK-UHFFFAOYSA-N
MW236.74 g/mol
LogP2.15
Rot. Bonds5

About azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride

azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride (PubChem CID 87161067) has the molecular formula C10H21ClN2O2 and a molecular weight of 236.74 g/mol. Its IUPAC name is azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride.

Molecular Properties

Compound Nameazane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride
PubChem CID87161067
Molecular FormulaC10H21ClN2O2
Molecular Weight236.74 g/mol
Exact Mass236.13
IUPAC Nameazane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride
SMILESC=CC(C)(C)NC(C)C(=C)C(=O)O.Cl.N
InChIInChI=1S/C10H17NO2.ClH.H3N/c1-6-10(4,5)11-8(3)7(2)9(12)13;;/h6,8,11H,1-2H2,3-5H3,(H,12,13);1H;1H3
InChIKeyHSECLFNVRJXEHK-UHFFFAOYSA-N
XLogP2.15
TPSA84.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid
CID 87161068
(3S)-2-methylidene-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 131218171
2-methylbut-3-en-2-ylcarbamic acid
CID 90034682
3,3-dimethylbut-1-ene;2-methylprop-2-enoic acid
CID 175316854
(3S)-3-hydroxy-2-methylidenebutanoic acid
CID 130723664
2,2,2-trichloro-N-(2-methylbut-3-en-2-yl)acetamide
CID 10681001
(2S)-2-hydroxy-2,3-dimethyl-4-methylidenepentanedioic acid
CID 89306236
2-(but-3-en-2-ylamino)-2-methylpropanamide
CID 107906717
2,3,3-trimethylpent-4-enoic acid
CID 549584
bis(prop-2-enoic acid);3,3,4-trimethyl-2-methylidenepentanoic acid
CID 174911104
3-(diethylamino)-2-methylidenebutanoic acid
CID 87069221
2-methyl-3-methylidenebutanedioic acid;zirconium
CID 87439883

Frequently Asked Questions

What is the IUPAC name of azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride?
The IUPAC name of azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride (CID 87161067) is azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride.
What is the SMILES notation for azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride?
The canonical SMILES for azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride is C=CC(C)(C)NC(C)C(=C)C(=O)O.Cl.N.
What is the InChIKey of azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride?
The InChIKey is HSECLFNVRJXEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.ClH.H3N/c1-6-10(4,5)11-8(3)7(2)9(12)13;;/h6,8,11H,1-2H2,3-5H3,(H,12,13);1H;1H3.
What are the key properties of azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride?
azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride has a molecular weight of 236.74 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;3-(2-methylbut-3-en-2-ylamino)-2-methylidenebutanoic acid;hydrochloride is sourced from PubChem (CID 87161067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).