azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride

C10H21ClN2O2 — CID 175371900

IUPACazane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride
SMILESC=C(CCNCC=C(C)C)C(=O)O.Cl.N
InChIInChI=1S/C10H17NO2.ClH.H3N/c1-8(2)4-6-11-7-5-9(3)10(12)13;;/h4,11H,3,5-7H2,1-2H3,(H,12,13);1H;1H3
InChIKeyBSVWDQMKZFJJBG-UHFFFAOYSA-N
MW236.74 g/mol
LogP2.16
Rot. Bonds6

About azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride

azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride (PubChem CID 175371900) has the molecular formula C10H21ClN2O2 and a molecular weight of 236.74 g/mol. Its IUPAC name is azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride.

Molecular Properties

Compound Nameazane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride
PubChem CID175371900
Molecular FormulaC10H21ClN2O2
Molecular Weight236.74 g/mol
Exact Mass236.13
IUPAC Nameazane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride
SMILESC=C(CCNCC=C(C)C)C(=O)O.Cl.N
InChIInChI=1S/C10H17NO2.ClH.H3N/c1-8(2)4-6-11-7-5-9(3)10(12)13;;/h4,11H,3,5-7H2,1-2H3,(H,12,13);1H;1H3
InChIKeyBSVWDQMKZFJJBG-UHFFFAOYSA-N
XLogP2.16
TPSA84.33 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.74
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride?
The IUPAC name of azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride (CID 175371900) is azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride.
What is the SMILES notation for azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride?
The canonical SMILES for azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride is C=C(CCNCC=C(C)C)C(=O)O.Cl.N.
What is the InChIKey of azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride?
The InChIKey is BSVWDQMKZFJJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.ClH.H3N/c1-8(2)4-6-11-7-5-9(3)10(12)13;;/h4,11H,3,5-7H2,1-2H3,(H,12,13);1H;1H3.
What are the key properties of azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride?
azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride has a molecular weight of 236.74 g/mol, XLogP of 2.16, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride is sourced from PubChem (CID 175371900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).