(2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine

C8H15NO2 — CID 163804897

IUPAC(2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine
SMILESCC/C=C(\C=C(/C)N)COO
InChIInChI=1S/C8H15NO2/c1-3-4-8(6-11-10)5-7(2)9/h4-5,10H,3,6,9H2,1-2H3/b7-5+,8-4+
InChIKeyNIEPFOMCKTZLMF-JBVHCYJISA-N
MW157.21 g/mol
LogP1.67
Rot. Bonds4

About (2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine

(2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine (PubChem CID 163804897) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine.

Molecular Properties

Compound Name(2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine
PubChem CID163804897
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine
SMILESCC/C=C(\C=C(/C)N)COO
InChIInChI=1S/C8H15NO2/c1-3-4-8(6-11-10)5-7(2)9/h4-5,10H,3,6,9H2,1-2H3/b7-5+,8-4+
InChIKeyNIEPFOMCKTZLMF-JBVHCYJISA-N
XLogP1.67
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanamine;(Z)-pent-2-en-2-amine
CID 145487101
(E)-2-(2-methylprop-1-enyl)pent-2-en-1-amine
CID 144589787
(E,2E)-2-ethylidenepent-3-ene-1,4-diamine
CID 163733302
2-methylpent-2-enamide
CID 66895957
(E)-3-amino-N-[(E)-1-aminobut-1-enyl]but-2-enimidoyl chloride
CID 161213899
hydroxymethyl (E)-2-methylpent-2-enoate
CID 90459718
2,4-dimethylhepta-2,4-dienamide
CID 90684610
2-methylpent-2-enyl hydrogen carbonate
CID 173361904
pent-2-en-2-yl formate
CID 54239805
(2E,4E)-4-ethyl-2-methylhepta-2,4-dienoic acid
CID 11309745
2,6-diaminohepta-2,5-dien-4-one
CID 74377910
(3Z)-penta-1,3-diene-2,4-diamine;propane
CID 144731148

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine?
The IUPAC name of (2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine (CID 163804897) is (2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine.
What is the SMILES notation for (2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine?
The canonical SMILES for (2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine is CC/C=C(\C=C(/C)N)COO.
What is the InChIKey of (2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine?
The InChIKey is NIEPFOMCKTZLMF-JBVHCYJISA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-4-8(6-11-10)5-7(2)9/h4-5,10H,3,6,9H2,1-2H3/b7-5+,8-4+.
What are the key properties of (2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine?
(2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine has a molecular weight of 157.21 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4-(hydroperoxymethyl)hepta-2,4-dien-2-amine is sourced from PubChem (CID 163804897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).