1-chloro-N',N'-diethylpropane-1,3-diamine

C7H17ClN2 — CID 87843993

IUPAC1-chloro-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCC(N)Cl
InChIInChI=1S/C7H17ClN2/c1-3-10(4-2)6-5-7(8)9/h7H,3-6,9H2,1-2H3
InChIKeyPTQWIVDJXKWBQL-UHFFFAOYSA-N
MW164.68 g/mol
LogP1.24
Rot. Bonds5

About 1-chloro-N',N'-diethylpropane-1,3-diamine

1-chloro-N',N'-diethylpropane-1,3-diamine (PubChem CID 87843993) has the molecular formula C7H17ClN2 and a molecular weight of 164.68 g/mol. Its IUPAC name is 1-chloro-N',N'-diethylpropane-1,3-diamine.

Molecular Properties

Compound Name1-chloro-N',N'-diethylpropane-1,3-diamine
PubChem CID87843993
Molecular FormulaC7H17ClN2
Molecular Weight164.68 g/mol
Exact Mass164.11
IUPAC Name1-chloro-N',N'-diethylpropane-1,3-diamine
SMILESCCN(CC)CCC(N)Cl
InChIInChI=1S/C7H17ClN2/c1-3-10(4-2)6-5-7(8)9/h7H,3-6,9H2,1-2H3
InChIKeyPTQWIVDJXKWBQL-UHFFFAOYSA-N
XLogP1.24
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-N',N'-diethylpropane-1,3-diamine?
The IUPAC name of 1-chloro-N',N'-diethylpropane-1,3-diamine (CID 87843993) is 1-chloro-N',N'-diethylpropane-1,3-diamine.
What is the SMILES notation for 1-chloro-N',N'-diethylpropane-1,3-diamine?
The canonical SMILES for 1-chloro-N',N'-diethylpropane-1,3-diamine is CCN(CC)CCC(N)Cl.
What is the InChIKey of 1-chloro-N',N'-diethylpropane-1,3-diamine?
The InChIKey is PTQWIVDJXKWBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17ClN2/c1-3-10(4-2)6-5-7(8)9/h7H,3-6,9H2,1-2H3.
What are the key properties of 1-chloro-N',N'-diethylpropane-1,3-diamine?
1-chloro-N',N'-diethylpropane-1,3-diamine has a molecular weight of 164.68 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N',N'-diethylpropane-1,3-diamine is sourced from PubChem (CID 87843993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).