N-butan-2-yl-4-chlorobutan-2-amine

C8H18ClN — CID 83187312

IUPACN-butan-2-yl-4-chlorobutan-2-amine
SMILESCCC(C)NC(C)CCCl
InChIInChI=1S/C8H18ClN/c1-4-7(2)10-8(3)5-6-9/h7-8,10H,4-6H2,1-3H3
InChIKeyVWGYZNQBHUARMJ-UHFFFAOYSA-N
MW163.69 g/mol
LogP2.39
Rot. Bonds5

About N-butan-2-yl-4-chlorobutan-2-amine

N-butan-2-yl-4-chlorobutan-2-amine (PubChem CID 83187312) has the molecular formula C8H18ClN and a molecular weight of 163.69 g/mol. Its IUPAC name is N-butan-2-yl-4-chlorobutan-2-amine.

Molecular Properties

Compound NameN-butan-2-yl-4-chlorobutan-2-amine
PubChem CID83187312
Molecular FormulaC8H18ClN
Molecular Weight163.69 g/mol
Exact Mass163.11
IUPAC NameN-butan-2-yl-4-chlorobutan-2-amine
SMILESCCC(C)NC(C)CCCl
InChIInChI=1S/C8H18ClN/c1-4-7(2)10-8(3)5-6-9/h7-8,10H,4-6H2,1-3H3
InChIKeyVWGYZNQBHUARMJ-UHFFFAOYSA-N
XLogP2.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.69
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-4-chlorobutan-2-amine?
The IUPAC name of N-butan-2-yl-4-chlorobutan-2-amine (CID 83187312) is N-butan-2-yl-4-chlorobutan-2-amine.
What is the SMILES notation for N-butan-2-yl-4-chlorobutan-2-amine?
The canonical SMILES for N-butan-2-yl-4-chlorobutan-2-amine is CCC(C)NC(C)CCCl.
What is the InChIKey of N-butan-2-yl-4-chlorobutan-2-amine?
The InChIKey is VWGYZNQBHUARMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClN/c1-4-7(2)10-8(3)5-6-9/h7-8,10H,4-6H2,1-3H3.
What are the key properties of N-butan-2-yl-4-chlorobutan-2-amine?
N-butan-2-yl-4-chlorobutan-2-amine has a molecular weight of 163.69 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-4-chlorobutan-2-amine is sourced from PubChem (CID 83187312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).