(3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine

C13H21NO — CID 145264159

IUPAC(3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine
SMILESC=CCCNCC(=C)/C=C\C(=C/C)OC
InChIInChI=1S/C13H21NO/c1-5-7-10-14-11-12(3)8-9-13(6-2)15-4/h5-6,8-9,14H,1,3,7,10-11H2,2,4H3/b9-8-,13-6+
InChIKeyMPRWYKSYRXPJKN-GFBXJKNCSA-N
MW207.32 g/mol
LogP2.81
Rot. Bonds8

About (3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine

(3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine (PubChem CID 145264159) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine.

Molecular Properties

Compound Name(3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine
PubChem CID145264159
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine
SMILESC=CCCNCC(=C)/C=C\C(=C/C)OC
InChIInChI=1S/C13H21NO/c1-5-7-10-14-11-12(3)8-9-13(6-2)15-4/h5-6,8-9,14H,1,3,7,10-11H2,2,4H3/b9-8-,13-6+
InChIKeyMPRWYKSYRXPJKN-GFBXJKNCSA-N
XLogP2.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine?
The IUPAC name of (3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine (CID 145264159) is (3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine.
What is the SMILES notation for (3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine?
The canonical SMILES for (3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine is C=CCCNCC(=C)/C=C\C(=C/C)OC.
What is the InChIKey of (3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine?
The InChIKey is MPRWYKSYRXPJKN-GFBXJKNCSA-N. The full InChI is InChI=1S/C13H21NO/c1-5-7-10-14-11-12(3)8-9-13(6-2)15-4/h5-6,8-9,14H,1,3,7,10-11H2,2,4H3/b9-8-,13-6+.
What are the key properties of (3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine?
(3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine has a molecular weight of 207.32 g/mol, XLogP of 2.81, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-N-but-3-enyl-5-methoxy-2-methylidenehepta-3,5-dien-1-amine is sourced from PubChem (CID 145264159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).