(2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal

C9H16N2O2 — CID 144683567

IUPAC(2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal
SMILESCN/C(C)=C\C(OC)=C(/C=O)CN
InChIInChI=1S/C9H16N2O2/c1-7(11-2)4-9(13-3)8(5-10)6-12/h4,6,11H,5,10H2,1-3H3/b7-4-,9-8+
InChIKeyNLLPDXNTBYAGKP-NKUJDFQBSA-N
MW184.24 g/mol
LogP0.17
Rot. Bonds5

About (2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal

(2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal (PubChem CID 144683567) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal.

Molecular Properties

Compound Name(2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal
PubChem CID144683567
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal
SMILESCN/C(C)=C\C(OC)=C(/C=O)CN
InChIInChI=1S/C9H16N2O2/c1-7(11-2)4-9(13-3)8(5-10)6-12/h4,6,11H,5,10H2,1-3H3/b7-4-,9-8+
InChIKeyNLLPDXNTBYAGKP-NKUJDFQBSA-N
XLogP0.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-3-(methylamino)but-2-enoyl]oxyethyl (Z)-3-(methylamino)but-2-enoate
CID 88715012
(Z)-2,3-dimethoxybut-2-enedial
CID 89174688
3-methoxy-2-methylhexa-2,4-dien-1-amine
CID 123607717
prop-2-enyl (Z)-4-(methylamino)-2-methylidenepent-3-enoate
CID 134502038
(2Z)-3-methoxy-5-methyl-2-prop-1-en-2-ylhexa-2,4-dien-1-amine
CID 145148215
prop-2-enyl (Z)-4-(methylamino)-2-methyliminopent-3-enoate
CID 137444605
(Z)-1-(aminomethylsulfanyl)-N-methylprop-1-en-2-amine
CID 142988817
methanamine;2-(2-methylprop-2-enoyloxy)ethyl (Z)-3-(methylamino)but-2-enoate;2-(2-methylprop-2-enoyloxy)ethyl 3-oxobutanoate
CID 158387580
(Z)-N-methoxy-N-methyl-4-(methylamino)-2-methylidenepent-3-enamide
CID 163654328
5-amino-2-propan-2-ylidenepentanal
CID 173295367
ethane;(2Z)-2-ethenyl-3-methoxy-4-methylpenta-2,4-dien-1-amine
CID 142547594
2-methoxyethanamine;2-methylprop-2-enal
CID 144696365

Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal?
The IUPAC name of (2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal (CID 144683567) is (2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal.
What is the SMILES notation for (2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal?
The canonical SMILES for (2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal is CN/C(C)=C\C(OC)=C(/C=O)CN.
What is the InChIKey of (2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal?
The InChIKey is NLLPDXNTBYAGKP-NKUJDFQBSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(11-2)4-9(13-3)8(5-10)6-12/h4,6,11H,5,10H2,1-3H3/b7-4-,9-8+.
What are the key properties of (2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal?
(2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal has a molecular weight of 184.24 g/mol, XLogP of 0.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-2-(aminomethyl)-3-methoxy-5-(methylamino)hexa-2,4-dienal is sourced from PubChem (CID 144683567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).