(E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine

C11H18N2 — CID 126729511

IUPAC(E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine
SMILESC#C/N=C/C(CC)=C(/N)CC(C)C
InChIInChI=1S/C11H18N2/c1-5-10(8-13-6-2)11(12)7-9(3)4/h2,8-9H,5,7,12H2,1,3-4H3/b11-10+,13-8+
InChIKeyMGPCIQAAQYEBKH-OGFJCPFKSA-N
MW178.28 g/mol
LogP2.32
Rot. Bonds4

About (E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine

(E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine (PubChem CID 126729511) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is (E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine.

Molecular Properties

Compound Name(E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine
PubChem CID126729511
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name(E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine
SMILESC#C/N=C/C(CC)=C(/N)CC(C)C
InChIInChI=1S/C11H18N2/c1-5-10(8-13-6-2)11(12)7-9(3)4/h2,8-9H,5,7,12H2,1,3-4H3/b11-10+,13-8+
InChIKeyMGPCIQAAQYEBKH-OGFJCPFKSA-N
XLogP2.32
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine?
The IUPAC name of (E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine (CID 126729511) is (E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine.
What is the SMILES notation for (E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine?
The canonical SMILES for (E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine is C#C/N=C/C(CC)=C(/N)CC(C)C.
What is the InChIKey of (E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine?
The InChIKey is MGPCIQAAQYEBKH-OGFJCPFKSA-N. The full InChI is InChI=1S/C11H18N2/c1-5-10(8-13-6-2)11(12)7-9(3)4/h2,8-9H,5,7,12H2,1,3-4H3/b11-10+,13-8+.
What are the key properties of (E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine?
(E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine has a molecular weight of 178.28 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(ethynyliminomethyl)-6-methylhept-3-en-4-amine is sourced from PubChem (CID 126729511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).