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

C10H24ClN3O2 — CID 173020115

IUPACazane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride
SMILESC=C(CCNCC=C(C)C)C(=O)O.Cl.N.N
InChIInChI=1S/C10H17NO2.ClH.2H3N/c1-8(2)4-6-11-7-5-9(3)10(12)13;;;/h4,11H,3,5-7H2,1-2H3,(H,12,13);1H;2*1H3
InChIKeyVJHJSDAEKUSRTO-UHFFFAOYSA-N
MW253.77 g/mol
LogP2.32
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 173020115) has the molecular formula C10H24ClN3O2 and a molecular weight of 253.77 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 CID173020115
Molecular FormulaC10H24ClN3O2
Molecular Weight253.77 g/mol
Exact Mass253.16
IUPAC Nameazane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride
SMILESC=C(CCNCC=C(C)C)C(=O)O.Cl.N.N
InChIInChI=1S/C10H17NO2.ClH.2H3N/c1-8(2)4-6-11-7-5-9(3)10(12)13;;;/h4,11H,3,5-7H2,1-2H3,(H,12,13);1H;2*1H3
InChIKeyVJHJSDAEKUSRTO-UHFFFAOYSA-N
XLogP2.32
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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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Related Compounds

(Z)-2-methyl-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190572
tert-butyl 3-(3-methylbut-2-enylamino)propanoate
CID 106547231
3-(3-methylbut-2-enylamino)-N-(2-methylpropyl)propanamide
CID 107900289
3-methyl-N-propylbut-2-en-1-amine
CID 55206819
N-butan-2-yl-3-(3-methylbut-2-enylamino)propanamide
CID 103817602
N'-(3-methylbut-2-enyl)ethane-1,2-diamine
CID 107899865
(Z)-4-[[3-(dimethylamino)-3-oxopropyl]amino]-2-methylbut-2-enoic acid
CID 103244699
2-(3-methylbut-2-enylamino)ethyl prop-2-enoate
CID 140524543
(E)-4-(3-methylbut-2-enylamino)but-2-enoic acid
CID 106190508
N-(2-ethylsulfonylethyl)-3-methylbut-2-en-1-amine
CID 106547093
6-(ethylamino)-2-methylidenehexanoic acid
CID 22731125
4-methyl-2-methylidenepent-4-enoic acid
CID 22011124

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 173020115) 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.N.
What is the InChIKey of azane;4-(3-methylbut-2-enylamino)-2-methylidenebutanoic acid;hydrochloride?
The InChIKey is VJHJSDAEKUSRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2.ClH.2H3N/c1-8(2)4-6-11-7-5-9(3)10(12)13;;;/h4,11H,3,5-7H2,1-2H3,(H,12,13);1H;2*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 253.77 g/mol, XLogP of 2.32, 6 rotatable bonds, 4 hydrogen bond donors, and 4 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 173020115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).