(2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine

C12H21N3 — CID 138535091

IUPAC(2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine
SMILESC=CCN(N)/C(C)=C/C=C\C(C)=C(/C)N
InChIInChI=1S/C12H21N3/c1-5-9-15(14)11(3)8-6-7-10(2)12(4)13/h5-8H,1,9,13-14H2,2-4H3/b7-6-,11-8+,12-10+
InChIKeyCAGYFCMRWNVPMH-NQTXETOGSA-N
MW207.32 g/mol
LogP2.06
Rot. Bonds5

About (2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine

(2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine (PubChem CID 138535091) has the molecular formula C12H21N3 and a molecular weight of 207.32 g/mol. Its IUPAC name is (2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine
PubChem CID138535091
Molecular FormulaC12H21N3
Molecular Weight207.32 g/mol
Exact Mass207.17
IUPAC Name(2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine
SMILESC=CCN(N)/C(C)=C/C=C\C(C)=C(/C)N
InChIInChI=1S/C12H21N3/c1-5-9-15(14)11(3)8-6-7-10(2)12(4)13/h5-8H,1,9,13-14H2,2-4H3/b7-6-,11-8+,12-10+
InChIKeyCAGYFCMRWNVPMH-NQTXETOGSA-N
XLogP2.06
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine?
The IUPAC name of (2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine (CID 138535091) is (2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine.
What is the SMILES notation for (2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine?
The canonical SMILES for (2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine is C=CCN(N)/C(C)=C/C=C\C(C)=C(/C)N.
What is the InChIKey of (2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine?
The InChIKey is CAGYFCMRWNVPMH-NQTXETOGSA-N. The full InChI is InChI=1S/C12H21N3/c1-5-9-15(14)11(3)8-6-7-10(2)12(4)13/h5-8H,1,9,13-14H2,2-4H3/b7-6-,11-8+,12-10+.
What are the key properties of (2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine?
(2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine has a molecular weight of 207.32 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z,6E)-7-[amino(prop-2-enyl)amino]-3-methylocta-2,4,6-trien-2-amine is sourced from PubChem (CID 138535091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).