N'-(2-chlorobutyl)propane-1,3-diamine

C7H17ClN2 — CID 121280577

IUPACN'-(2-chlorobutyl)propane-1,3-diamine
SMILESCCC(Cl)CNCCCN
InChIInChI=1S/C7H17ClN2/c1-2-7(8)6-10-5-3-4-9/h7,10H,2-6,9H2,1H3
InChIKeyFSIQBETWDIVUHV-UHFFFAOYSA-N
MW164.68 g/mol
LogP0.94
Rot. Bonds6

About N'-(2-chlorobutyl)propane-1,3-diamine

N'-(2-chlorobutyl)propane-1,3-diamine (PubChem CID 121280577) has the molecular formula C7H17ClN2 and a molecular weight of 164.68 g/mol. Its IUPAC name is N'-(2-chlorobutyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-(2-chlorobutyl)propane-1,3-diamine
PubChem CID121280577
Molecular FormulaC7H17ClN2
Molecular Weight164.68 g/mol
Exact Mass164.11
IUPAC NameN'-(2-chlorobutyl)propane-1,3-diamine
SMILESCCC(Cl)CNCCCN
InChIInChI=1S/C7H17ClN2/c1-2-7(8)6-10-5-3-4-9/h7,10H,2-6,9H2,1H3
InChIKeyFSIQBETWDIVUHV-UHFFFAOYSA-N
XLogP0.94
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.68
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(2-chlorobutyl)propane-1,3-diamine?
The IUPAC name of N'-(2-chlorobutyl)propane-1,3-diamine (CID 121280577) is N'-(2-chlorobutyl)propane-1,3-diamine.
What is the SMILES notation for N'-(2-chlorobutyl)propane-1,3-diamine?
The canonical SMILES for N'-(2-chlorobutyl)propane-1,3-diamine is CCC(Cl)CNCCCN.
What is the InChIKey of N'-(2-chlorobutyl)propane-1,3-diamine?
The InChIKey is FSIQBETWDIVUHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17ClN2/c1-2-7(8)6-10-5-3-4-9/h7,10H,2-6,9H2,1H3.
What are the key properties of N'-(2-chlorobutyl)propane-1,3-diamine?
N'-(2-chlorobutyl)propane-1,3-diamine has a molecular weight of 164.68 g/mol, XLogP of 0.94, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chlorobutyl)propane-1,3-diamine is sourced from PubChem (CID 121280577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).