2-chlorobutane;ethanamine

C6H16ClN — CID 87114253

IUPAC2-chlorobutane;ethanamine
SMILESCCC(C)Cl.CCN
InChIInChI=1S/C4H9Cl.C2H7N/c1-3-4(2)5;1-2-3/h4H,3H2,1-2H3;2-3H2,1H3
InChIKeySXMPOZHIJNBQEN-UHFFFAOYSA-N
MW137.65 g/mol
LogP1.99
Rot. Bonds1

About 2-chlorobutane;ethanamine

2-chlorobutane;ethanamine (PubChem CID 87114253) has the molecular formula C6H16ClN and a molecular weight of 137.65 g/mol. Its IUPAC name is 2-chlorobutane;ethanamine.

Molecular Properties

Compound Name2-chlorobutane;ethanamine
PubChem CID87114253
Molecular FormulaC6H16ClN
Molecular Weight137.65 g/mol
Exact Mass137.10
IUPAC Name2-chlorobutane;ethanamine
SMILESCCC(C)Cl.CCN
InChIInChI=1S/C4H9Cl.C2H7N/c1-3-4(2)5;1-2-3/h4H,3H2,1-2H3;2-3H2,1H3
InChIKeySXMPOZHIJNBQEN-UHFFFAOYSA-N
XLogP1.99
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.65
LogP ≤ 51.99
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 2-chlorobutane;ethanamine?
The IUPAC name of 2-chlorobutane;ethanamine (CID 87114253) is 2-chlorobutane;ethanamine.
What is the SMILES notation for 2-chlorobutane;ethanamine?
The canonical SMILES for 2-chlorobutane;ethanamine is CCC(C)Cl.CCN.
What is the InChIKey of 2-chlorobutane;ethanamine?
The InChIKey is SXMPOZHIJNBQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9Cl.C2H7N/c1-3-4(2)5;1-2-3/h4H,3H2,1-2H3;2-3H2,1H3.
What are the key properties of 2-chlorobutane;ethanamine?
2-chlorobutane;ethanamine has a molecular weight of 137.65 g/mol, XLogP of 1.99, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chlorobutane;ethanamine is sourced from PubChem (CID 87114253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).