2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride

C9H19Cl4N — CID 3025277

IUPAC2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride
SMILESCC(Cl)CN(CC(C)Cl)CC(C)Cl.Cl
InChIInChI=1S/C9H18Cl3N.ClH/c1-7(10)4-13(5-8(2)11)6-9(3)12;/h7-9H,4-6H2,1-3H3;1H
InChIKeyZWSYMPJBDBFEJI-UHFFFAOYSA-N
MW283.07 g/mol
LogP3.59
Rot. Bonds6

About 2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride

2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride (PubChem CID 3025277) has the molecular formula C9H19Cl4N and a molecular weight of 283.07 g/mol. Its IUPAC name is 2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride
PubChem CID3025277
Molecular FormulaC9H19Cl4N
Molecular Weight283.07 g/mol
Exact Mass281.03
IUPAC Name2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride
SMILESCC(Cl)CN(CC(C)Cl)CC(C)Cl.Cl
InChIInChI=1S/C9H18Cl3N.ClH/c1-7(10)4-13(5-8(2)11)6-9(3)12;/h7-9H,4-6H2,1-3H3;1H
InChIKeyZWSYMPJBDBFEJI-UHFFFAOYSA-N
XLogP3.59
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.07
LogP ≤ 53.59
H-Bond Donors ≤ 50
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-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride?
The IUPAC name of 2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride (CID 3025277) is 2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride.
What is the SMILES notation for 2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride?
The canonical SMILES for 2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride is CC(Cl)CN(CC(C)Cl)CC(C)Cl.Cl.
What is the InChIKey of 2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride?
The InChIKey is ZWSYMPJBDBFEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18Cl3N.ClH/c1-7(10)4-13(5-8(2)11)6-9(3)12;/h7-9H,4-6H2,1-3H3;1H.
What are the key properties of 2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride?
2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride has a molecular weight of 283.07 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N,N-bis(2-chloropropyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 3025277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).