4-bromo-7-iminohept-2-en-1-amine

C7H13BrN2 — CID 123607415

IUPAC4-bromo-7-iminohept-2-en-1-amine
SMILES[H]/N=C/CCC(Br)C=CCN
InChIInChI=1S/C7H13BrN2/c8-7(3-1-5-9)4-2-6-10/h1,3,6-7,10H,2,4-5,9H2/b3-1?,10-6+
InChIKeyLLPDDBNKROMHHJ-HUQBIXQWSA-N
MW205.10 g/mol
LogP1.69
Rot. Bonds5

About 4-bromo-7-iminohept-2-en-1-amine

4-bromo-7-iminohept-2-en-1-amine (PubChem CID 123607415) has the molecular formula C7H13BrN2 and a molecular weight of 205.10 g/mol. Its IUPAC name is 4-bromo-7-iminohept-2-en-1-amine.

Molecular Properties

Compound Name4-bromo-7-iminohept-2-en-1-amine
PubChem CID123607415
Molecular FormulaC7H13BrN2
Molecular Weight205.10 g/mol
Exact Mass204.03
IUPAC Name4-bromo-7-iminohept-2-en-1-amine
SMILES[H]/N=C/CCC(Br)C=CCN
InChIInChI=1S/C7H13BrN2/c8-7(3-1-5-9)4-2-6-10/h1,3,6-7,10H,2,4-5,9H2/b3-1?,10-6+
InChIKeyLLPDDBNKROMHHJ-HUQBIXQWSA-N
XLogP1.69
TPSA49.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.10
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-7-iminohept-2-en-1-amine?
The IUPAC name of 4-bromo-7-iminohept-2-en-1-amine (CID 123607415) is 4-bromo-7-iminohept-2-en-1-amine.
What is the SMILES notation for 4-bromo-7-iminohept-2-en-1-amine?
The canonical SMILES for 4-bromo-7-iminohept-2-en-1-amine is [H]/N=C/CCC(Br)C=CCN.
What is the InChIKey of 4-bromo-7-iminohept-2-en-1-amine?
The InChIKey is LLPDDBNKROMHHJ-HUQBIXQWSA-N. The full InChI is InChI=1S/C7H13BrN2/c8-7(3-1-5-9)4-2-6-10/h1,3,6-7,10H,2,4-5,9H2/b3-1?,10-6+.
What are the key properties of 4-bromo-7-iminohept-2-en-1-amine?
4-bromo-7-iminohept-2-en-1-amine has a molecular weight of 205.10 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-7-iminohept-2-en-1-amine is sourced from PubChem (CID 123607415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).