(3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine

C9H16N2O — CID 89001435

IUPAC(3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine
SMILESC=C/C(N)=C/C(=C)OCCCN
InChIInChI=1S/C9H16N2O/c1-3-9(11)7-8(2)12-6-4-5-10/h3,7H,1-2,4-6,10-11H2/b9-7-
InChIKeyMRVMPGVONMIRQZ-CLFYSBASSA-N
MW168.24 g/mol
LogP0.89
Rot. Bonds6

About (3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine

(3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine (PubChem CID 89001435) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine
PubChem CID89001435
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine
SMILESC=C/C(N)=C/C(=C)OCCCN
InChIInChI=1S/C9H16N2O/c1-3-9(11)7-8(2)12-6-4-5-10/h3,7H,1-2,4-6,10-11H2/b9-7-
InChIKeyMRVMPGVONMIRQZ-CLFYSBASSA-N
XLogP0.89
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.89
H-Bond Donors ≤ 52
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)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine?
The IUPAC name of (3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine (CID 89001435) is (3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine?
The canonical SMILES for (3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine is C=C/C(N)=C/C(=C)OCCCN.
What is the InChIKey of (3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine?
The InChIKey is MRVMPGVONMIRQZ-CLFYSBASSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-9(11)7-8(2)12-6-4-5-10/h3,7H,1-2,4-6,10-11H2/b9-7-.
What are the key properties of (3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine?
(3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine has a molecular weight of 168.24 g/mol, XLogP of 0.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-5-(3-aminopropoxy)hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 89001435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).