3,3-dichloropropan-1-amine

C3H7Cl2N — CID 18970102

IUPAC3,3-dichloropropan-1-amine
SMILESNCCC(Cl)Cl
InChIInChI=1S/C3H7Cl2N/c4-3(5)1-2-6/h3H,1-2,6H2
InChIKeyANEJRNCBRHKGOM-UHFFFAOYSA-N
MW128.00 g/mol
LogP1.14
Rot. Bonds2

About 3,3-dichloropropan-1-amine

3,3-dichloropropan-1-amine (PubChem CID 18970102) has the molecular formula C3H7Cl2N and a molecular weight of 128.00 g/mol. Its IUPAC name is 3,3-dichloropropan-1-amine.

Molecular Properties

Compound Name3,3-dichloropropan-1-amine
PubChem CID18970102
Molecular FormulaC3H7Cl2N
Molecular Weight128.00 g/mol
Exact Mass127.00
IUPAC Name3,3-dichloropropan-1-amine
SMILESNCCC(Cl)Cl
InChIInChI=1S/C3H7Cl2N/c4-3(5)1-2-6/h3H,1-2,6H2
InChIKeyANEJRNCBRHKGOM-UHFFFAOYSA-N
XLogP1.14
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.00
LogP ≤ 51.14
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 3,3-dichloropropan-1-amine?
The IUPAC name of 3,3-dichloropropan-1-amine (CID 18970102) is 3,3-dichloropropan-1-amine.
What is the SMILES notation for 3,3-dichloropropan-1-amine?
The canonical SMILES for 3,3-dichloropropan-1-amine is NCCC(Cl)Cl.
What is the InChIKey of 3,3-dichloropropan-1-amine?
The InChIKey is ANEJRNCBRHKGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7Cl2N/c4-3(5)1-2-6/h3H,1-2,6H2.
What are the key properties of 3,3-dichloropropan-1-amine?
3,3-dichloropropan-1-amine has a molecular weight of 128.00 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloropropan-1-amine is sourced from PubChem (CID 18970102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).