N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine

C7H18ClN3 — CID 141005040

IUPACN-(3-aminopropyl)-N'-chlorobutane-1,4-diamine
SMILESNCCCNCCCCNCl
InChIInChI=1S/C7H18ClN3/c8-11-7-2-1-5-10-6-3-4-9/h10-11H,1-7,9H2
InChIKeyUVACIKXGXKECFK-UHFFFAOYSA-N
MW179.69 g/mol
LogP0.45
Rot. Bonds8

About N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine

N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine (PubChem CID 141005040) has the molecular formula C7H18ClN3 and a molecular weight of 179.69 g/mol. Its IUPAC name is N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine.

Molecular Properties

Compound NameN-(3-aminopropyl)-N'-chlorobutane-1,4-diamine
PubChem CID141005040
Molecular FormulaC7H18ClN3
Molecular Weight179.69 g/mol
Exact Mass179.12
IUPAC NameN-(3-aminopropyl)-N'-chlorobutane-1,4-diamine
SMILESNCCCNCCCCNCl
InChIInChI=1S/C7H18ClN3/c8-11-7-2-1-5-10-6-3-4-9/h10-11H,1-7,9H2
InChIKeyUVACIKXGXKECFK-UHFFFAOYSA-N
XLogP0.45
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.69
LogP ≤ 50.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(2-aminoethyl)-N-(3-aminopropyl)butane-1,4-diamine
CID 118361903
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
N'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
CID 173282835
N'-[3-[3-[3-[3-[3-[3-(3-aminopropylamino)propylamino]propylamino]propylamino]propylamino]propylamino]propyl]propane-1,3-diamine
CID 22916506
N'-(2-aminoethyl)propane-1,3-diamine;N'-(6-aminohexyl)hexane-1,6-diamine
CID 126572860
N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine;N'-[2-(3-aminopropylamino)ethyl]propane-1,3-diamine
CID 23206687
N'-(6-aminohexyl)hexane-1,6-diamine;N'-(5-aminopentyl)pentane-1,5-diamine
CID 87880552
4-(3-aminopropylamino)butan-1-ol
CID 10725491
N-(3-aminopropyl)-N'-oxidobutane-1,4-diamine
CID 167441080
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine?
The IUPAC name of N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine (CID 141005040) is N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine.
What is the SMILES notation for N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine?
The canonical SMILES for N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine is NCCCNCCCCNCl.
What is the InChIKey of N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine?
The InChIKey is UVACIKXGXKECFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18ClN3/c8-11-7-2-1-5-10-6-3-4-9/h10-11H,1-7,9H2.
What are the key properties of N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine?
N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine has a molecular weight of 179.69 g/mol, XLogP of 0.45, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-N'-chlorobutane-1,4-diamine is sourced from PubChem (CID 141005040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).