(Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal

C12H23N3O — CID 162729836

IUPAC(Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal
SMILESCCCC(/C=C\C=O)=C/N(C)CCN(C)N
InChIInChI=1S/C12H23N3O/c1-4-6-12(7-5-10-16)11-14(2)8-9-15(3)13/h5,7,10-11H,4,6,8-9,13H2,1-3H3/b7-5-,12-11-
InChIKeyLEUWTSMPKIFKKV-PZZLUBSOSA-N
MW225.34 g/mol
LogP1.16
Rot. Bonds8

About (Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal

(Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal (PubChem CID 162729836) has the molecular formula C12H23N3O and a molecular weight of 225.34 g/mol. Its IUPAC name is (Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal.

Molecular Properties

Compound Name(Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal
PubChem CID162729836
Molecular FormulaC12H23N3O
Molecular Weight225.34 g/mol
Exact Mass225.18
IUPAC Name(Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal
SMILESCCCC(/C=C\C=O)=C/N(C)CCN(C)N
InChIInChI=1S/C12H23N3O/c1-4-6-12(7-5-10-16)11-14(2)8-9-15(3)13/h5,7,10-11H,4,6,8-9,13H2,1-3H3/b7-5-,12-11-
InChIKeyLEUWTSMPKIFKKV-PZZLUBSOSA-N
XLogP1.16
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.34
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2Z)-4-[methyl(propyl)amino]penta-2,4-dienal
CID 168967318
N-[2-(dipropylamino)ethyl]-N-methylformamide
CID 123500071
3-[amino(methyl)amino]propanoic acid;ethane
CID 144503936
(2E,4Z)-4-(nitromethyl)octa-2,4-dienal
CID 88893184
(Z)-4-diazohex-2-enal
CID 137278439
hexane;(Z)-N-methyl-4-oxo-N-[2-[2-(2-oxopropoxy)ethoxy]ethyl]but-2-enamide
CID 143366489
(2Z)-4-(dimethylamino)penta-2,4-dienal
CID 45087254
N-methyl-N-pentylformamide
CID 22754748
N-propylbutanehydrazide
CID 165487733
N-methyl-N-tetradecylformamide
CID 10422507
ethane;N-[2-[ethyl(methyl)amino]ethyl]-N-methylformamide
CID 143536521
ethyl (3E)-3-(dimethylaminomethylidene)-2-oxohexanoate
CID 87523307

Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal?
The IUPAC name of (Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal (CID 162729836) is (Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal.
What is the SMILES notation for (Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal?
The canonical SMILES for (Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal is CCCC(/C=C\C=O)=C/N(C)CCN(C)N.
What is the InChIKey of (Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal?
The InChIKey is LEUWTSMPKIFKKV-PZZLUBSOSA-N. The full InChI is InChI=1S/C12H23N3O/c1-4-6-12(7-5-10-16)11-14(2)8-9-15(3)13/h5,7,10-11H,4,6,8-9,13H2,1-3H3/b7-5-,12-11-.
What are the key properties of (Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal?
(Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal has a molecular weight of 225.34 g/mol, XLogP of 1.16, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-4-[[2-[amino(methyl)amino]ethyl-methylamino]methylidene]hept-2-enal is sourced from PubChem (CID 162729836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).