(2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine

C12H22N2 — CID 89209479

IUPAC(2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine
SMILESC=C(C)/C(N)=C\[C@H](C)NC/C=C\CC
InChIInChI=1S/C12H22N2/c1-5-6-7-8-14-11(4)9-12(13)10(2)3/h6-7,9,11,14H,2,5,8,13H2,1,3-4H3/b7-6-,12-9+/t11-/m0/s1
InChIKeyTYDAWVRKOMRUKQ-PLCYMMGISA-N
MW194.32 g/mol
LogP2.35
Rot. Bonds6

About (2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine

(2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine (PubChem CID 89209479) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is (2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine.

Molecular Properties

Compound Name(2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine
PubChem CID89209479
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name(2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine
SMILESC=C(C)/C(N)=C\[C@H](C)NC/C=C\CC
InChIInChI=1S/C12H22N2/c1-5-6-7-8-14-11(4)9-12(13)10(2)3/h6-7,9,11,14H,2,5,8,13H2,1,3-4H3/b7-6-,12-9+/t11-/m0/s1
InChIKeyTYDAWVRKOMRUKQ-PLCYMMGISA-N
XLogP2.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 (2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine?
The IUPAC name of (2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine (CID 89209479) is (2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine.
What is the SMILES notation for (2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine?
The canonical SMILES for (2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine is C=C(C)/C(N)=C\[C@H](C)NC/C=C\CC.
What is the InChIKey of (2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine?
The InChIKey is TYDAWVRKOMRUKQ-PLCYMMGISA-N. The full InChI is InChI=1S/C12H22N2/c1-5-6-7-8-14-11(4)9-12(13)10(2)3/h6-7,9,11,14H,2,5,8,13H2,1,3-4H3/b7-6-,12-9+/t11-/m0/s1.
What are the key properties of (2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine?
(2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine has a molecular weight of 194.32 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-5-methyl-2-N-[(Z)-pent-2-enyl]hexa-3,5-diene-2,4-diamine is sourced from PubChem (CID 89209479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).