(2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine

C11H20N2 — CID 90747180

IUPAC(2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine
SMILESC=C/C(=C\N=C\C)CNCCCC
InChIInChI=1S/C11H20N2/c1-4-7-8-13-10-11(5-2)9-12-6-3/h5-6,9,13H,2,4,7-8,10H2,1,3H3/b11-9+,12-6+
InChIKeyJYMSJYZGVKPURG-WIPAEPSYSA-N
MW180.29 g/mol
LogP2.54
Rot. Bonds7

About (2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine

(2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine (PubChem CID 90747180) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is (2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine.

Molecular Properties

Compound Name(2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine
PubChem CID90747180
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC Name(2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine
SMILESC=C/C(=C\N=C\C)CNCCCC
InChIInChI=1S/C11H20N2/c1-4-7-8-13-10-11(5-2)9-12-6-3/h5-6,9,13H,2,4,7-8,10H2,1,3H3/b11-9+,12-6+
InChIKeyJYMSJYZGVKPURG-WIPAEPSYSA-N
XLogP2.54
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine?
The IUPAC name of (2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine (CID 90747180) is (2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine.
What is the SMILES notation for (2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine?
The canonical SMILES for (2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine is C=C/C(=C\N=C\C)CNCCCC.
What is the InChIKey of (2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine?
The InChIKey is JYMSJYZGVKPURG-WIPAEPSYSA-N. The full InChI is InChI=1S/C11H20N2/c1-4-7-8-13-10-11(5-2)9-12-6-3/h5-6,9,13H,2,4,7-8,10H2,1,3H3/b11-9+,12-6+.
What are the key properties of (2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine?
(2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine has a molecular weight of 180.29 g/mol, XLogP of 2.54, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-butyl-2-[(ethylideneamino)methylidene]but-3-en-1-amine is sourced from PubChem (CID 90747180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).