(3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine

C12H21NO — CID 143398990

IUPAC(3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C)N(C)CCCC)OC
InChIInChI=1S/C12H21NO/c1-6-7-10-13(4)11(2)8-9-12(3)14-5/h8-9H,2-3,6-7,10H2,1,4-5H3/b9-8-
InChIKeyTZWNZQOEEIXTBZ-HJWRWDBZSA-N
MW195.31 g/mol
LogP2.95
Rot. Bonds7

About (3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine

(3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine (PubChem CID 143398990) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
PubChem CID143398990
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine
SMILESC=C(/C=C\C(=C)N(C)CCCC)OC
InChIInChI=1S/C12H21NO/c1-6-7-10-13(4)11(2)8-9-12(3)14-5/h8-9H,2-3,6-7,10H2,1,4-5H3/b9-8-
InChIKeyTZWNZQOEEIXTBZ-HJWRWDBZSA-N
XLogP2.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine?
The IUPAC name of (3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine (CID 143398990) is (3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine is C=C(/C=C\C(=C)N(C)CCCC)OC.
What is the InChIKey of (3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine?
The InChIKey is TZWNZQOEEIXTBZ-HJWRWDBZSA-N. The full InChI is InChI=1S/C12H21NO/c1-6-7-10-13(4)11(2)8-9-12(3)14-5/h8-9H,2-3,6-7,10H2,1,4-5H3/b9-8-.
What are the key properties of (3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine?
(3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine has a molecular weight of 195.31 g/mol, XLogP of 2.95, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-butyl-5-methoxy-N-methylhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 143398990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).