N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride

C12H31ClN4 — CID 52948355

IUPACN'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCCNCCCCN
InChIInChI=1S/C12H30N4.ClH/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14;/h15-16H,1-14H2;1H
InChIKeyMTUNPGYSDWUJQQ-UHFFFAOYSA-N
MW266.86 g/mol
LogP0.85
Rot. Bonds13

About N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride

N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride (PubChem CID 52948355) has the molecular formula C12H31ClN4 and a molecular weight of 266.86 g/mol. Its IUPAC name is N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride
PubChem CID52948355
Molecular FormulaC12H31ClN4
Molecular Weight266.86 g/mol
Exact Mass266.22
IUPAC NameN'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNCCCCNCCCCN
InChIInChI=1S/C12H30N4.ClH/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14;/h15-16H,1-14H2;1H
InChIKeyMTUNPGYSDWUJQQ-UHFFFAOYSA-N
XLogP0.85
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.86
LogP ≤ 50.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride (CID 52948355) is N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride is Cl.NCCCCNCCCCNCCCCN.
What is the InChIKey of N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride?
The InChIKey is MTUNPGYSDWUJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H30N4.ClH/c13-7-1-3-9-15-11-5-6-12-16-10-4-2-8-14;/h15-16H,1-14H2;1H.
What are the key properties of N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride?
N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride has a molecular weight of 266.86 g/mol, XLogP of 0.85, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(4-aminobutylamino)butyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 52948355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).