(E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine

C11H22N2O2 — CID 134932360

IUPAC(E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine
SMILESCCCCC/C(=C\NCC(C)C)[N+](=O)[O-]
InChIInChI=1S/C11H22N2O2/c1-4-5-6-7-11(13(14)15)9-12-8-10(2)3/h9-10,12H,4-8H2,1-3H3/b11-9+
InChIKeyCAVDDJUSFBLJFM-PKNBQFBNSA-N
MW214.31 g/mol
LogP2.93
Rot. Bonds8

About (E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine

(E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine (PubChem CID 134932360) has the molecular formula C11H22N2O2 and a molecular weight of 214.31 g/mol. Its IUPAC name is (E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine.

Molecular Properties

Compound Name(E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine
PubChem CID134932360
Molecular FormulaC11H22N2O2
Molecular Weight214.31 g/mol
Exact Mass214.17
IUPAC Name(E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine
SMILESCCCCC/C(=C\NCC(C)C)[N+](=O)[O-]
InChIInChI=1S/C11H22N2O2/c1-4-5-6-7-11(13(14)15)9-12-8-10(2)3/h9-10,12H,4-8H2,1-3H3/b11-9+
InChIKeyCAVDDJUSFBLJFM-PKNBQFBNSA-N
XLogP2.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine?
The IUPAC name of (E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine (CID 134932360) is (E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine.
What is the SMILES notation for (E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine?
The canonical SMILES for (E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine is CCCCC/C(=C\NCC(C)C)[N+](=O)[O-].
What is the InChIKey of (E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine?
The InChIKey is CAVDDJUSFBLJFM-PKNBQFBNSA-N. The full InChI is InChI=1S/C11H22N2O2/c1-4-5-6-7-11(13(14)15)9-12-8-10(2)3/h9-10,12H,4-8H2,1-3H3/b11-9+.
What are the key properties of (E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine?
(E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine has a molecular weight of 214.31 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-methylpropyl)-2-nitrohept-1-en-1-amine is sourced from PubChem (CID 134932360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).