(3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine

C12H21NO2 — CID 135294525

IUPAC(3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine
SMILESC=C/C(=C/CCNC/C=C(/C)OC)OC
InChIInChI=1S/C12H21NO2/c1-5-12(15-4)7-6-9-13-10-8-11(2)14-3/h5,7-8,13H,1,6,9-10H2,2-4H3/b11-8-,12-7-
InChIKeySPQPMMBIMWZQBD-HONFXZPPSA-N
MW211.30 g/mol
LogP2.23
Rot. Bonds8

About (3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine

(3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine (PubChem CID 135294525) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is (3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine.

Molecular Properties

Compound Name(3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine
PubChem CID135294525
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name(3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine
SMILESC=C/C(=C/CCNC/C=C(/C)OC)OC
InChIInChI=1S/C12H21NO2/c1-5-12(15-4)7-6-9-13-10-8-11(2)14-3/h5,7-8,13H,1,6,9-10H2,2-4H3/b11-8-,12-7-
InChIKeySPQPMMBIMWZQBD-HONFXZPPSA-N
XLogP2.23
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine?
The IUPAC name of (3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine (CID 135294525) is (3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine.
What is the SMILES notation for (3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine?
The canonical SMILES for (3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine is C=C/C(=C/CCNC/C=C(/C)OC)OC.
What is the InChIKey of (3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine?
The InChIKey is SPQPMMBIMWZQBD-HONFXZPPSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-12(15-4)7-6-9-13-10-8-11(2)14-3/h5,7-8,13H,1,6,9-10H2,2-4H3/b11-8-,12-7-.
What are the key properties of (3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine?
(3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine has a molecular weight of 211.30 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-methoxy-N-[(Z)-3-methoxybut-2-enyl]hexa-3,5-dien-1-amine is sourced from PubChem (CID 135294525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).