4-bromo-N-[(E)-but-2-enyl]pentan-2-amine

C9H18BrN — CID 107897766

IUPAC4-bromo-N-[(E)-but-2-enyl]pentan-2-amine
SMILESC/C=C/CNC(C)CC(C)Br
InChIInChI=1S/C9H18BrN/c1-4-5-6-11-9(3)7-8(2)10/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+
InChIKeyPJVRWFXQJWWZLP-SNAWJCMRSA-N
MW220.15 g/mol
LogP2.71
Rot. Bonds5

About 4-bromo-N-[(E)-but-2-enyl]pentan-2-amine

4-bromo-N-[(E)-but-2-enyl]pentan-2-amine (PubChem CID 107897766) has the molecular formula C9H18BrN and a molecular weight of 220.15 g/mol. Its IUPAC name is 4-bromo-N-[(E)-but-2-enyl]pentan-2-amine.

Molecular Properties

Compound Name4-bromo-N-[(E)-but-2-enyl]pentan-2-amine
PubChem CID107897766
Molecular FormulaC9H18BrN
Molecular Weight220.15 g/mol
Exact Mass219.06
IUPAC Name4-bromo-N-[(E)-but-2-enyl]pentan-2-amine
SMILESC/C=C/CNC(C)CC(C)Br
InChIInChI=1S/C9H18BrN/c1-4-5-6-11-9(3)7-8(2)10/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+
InChIKeyPJVRWFXQJWWZLP-SNAWJCMRSA-N
XLogP2.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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-N-[(E)-but-2-enyl]pentan-2-amine?
The IUPAC name of 4-bromo-N-[(E)-but-2-enyl]pentan-2-amine (CID 107897766) is 4-bromo-N-[(E)-but-2-enyl]pentan-2-amine.
What is the SMILES notation for 4-bromo-N-[(E)-but-2-enyl]pentan-2-amine?
The canonical SMILES for 4-bromo-N-[(E)-but-2-enyl]pentan-2-amine is C/C=C/CNC(C)CC(C)Br.
What is the InChIKey of 4-bromo-N-[(E)-but-2-enyl]pentan-2-amine?
The InChIKey is PJVRWFXQJWWZLP-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H18BrN/c1-4-5-6-11-9(3)7-8(2)10/h4-5,8-9,11H,6-7H2,1-3H3/b5-4+.
What are the key properties of 4-bromo-N-[(E)-but-2-enyl]pentan-2-amine?
4-bromo-N-[(E)-but-2-enyl]pentan-2-amine has a molecular weight of 220.15 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(E)-but-2-enyl]pentan-2-amine is sourced from PubChem (CID 107897766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).