(3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine

C12H19N — CID 129166908

IUPAC(3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine
SMILESC=C/C=C(\C=C/C)C(=C)NC(C)C
InChIInChI=1S/C12H19N/c1-6-8-12(9-7-2)11(5)13-10(3)4/h6-10,13H,1,5H2,2-4H3/b9-7-,12-8+
InChIKeyDITXAVLTUGSCNR-ZUQSVMQASA-N
MW177.29 g/mol
LogP3.19
Rot. Bonds5

About (3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine

(3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine (PubChem CID 129166908) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine
PubChem CID129166908
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine
SMILESC=C/C=C(\C=C/C)C(=C)NC(C)C
InChIInChI=1S/C12H19N/c1-6-8-12(9-7-2)11(5)13-10(3)4/h6-10,13H,1,5H2,2-4H3/b9-7-,12-8+
InChIKeyDITXAVLTUGSCNR-ZUQSVMQASA-N
XLogP3.19
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine (CID 129166908) is (3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine is C=C/C=C(\C=C/C)C(=C)NC(C)C.
What is the InChIKey of (3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine?
The InChIKey is DITXAVLTUGSCNR-ZUQSVMQASA-N. The full InChI is InChI=1S/C12H19N/c1-6-8-12(9-7-2)11(5)13-10(3)4/h6-10,13H,1,5H2,2-4H3/b9-7-,12-8+.
What are the key properties of (3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine?
(3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine has a molecular weight of 177.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-propan-2-yl-3-[(Z)-prop-1-enyl]hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 129166908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).