acetic acid;N'-(3-aminopropyl)butane-1,4-diamine

C17H39N3O10 — CID 173249566

IUPACacetic acid;N'-(3-aminopropyl)butane-1,4-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCCCNCCCN
InChIInChI=1S/C7H19N3.5C2H4O2/c8-4-1-2-6-10-7-3-5-9;5*1-2(3)4/h10H,1-9H2;5*1H3,(H,3,4)
InChIKeyUKRNCVVQPSFBMJ-UHFFFAOYSA-N
MW445.51 g/mol
LogP0.12
Rot. Bonds7

About acetic acid;N'-(3-aminopropyl)butane-1,4-diamine

acetic acid;N'-(3-aminopropyl)butane-1,4-diamine (PubChem CID 173249566) has the molecular formula C17H39N3O10 and a molecular weight of 445.51 g/mol. Its IUPAC name is acetic acid;N'-(3-aminopropyl)butane-1,4-diamine.

Molecular Properties

Compound Nameacetic acid;N'-(3-aminopropyl)butane-1,4-diamine
PubChem CID173249566
Molecular FormulaC17H39N3O10
Molecular Weight445.51 g/mol
Exact Mass445.26
IUPAC Nameacetic acid;N'-(3-aminopropyl)butane-1,4-diamine
SMILESCC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCCCNCCCN
InChIInChI=1S/C7H19N3.5C2H4O2/c8-4-1-2-6-10-7-3-5-9;5*1-2(3)4/h10H,1-9H2;5*1H3,(H,3,4)
InChIKeyUKRNCVVQPSFBMJ-UHFFFAOYSA-N
XLogP0.12
TPSA250.57 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.51
LogP ≤ 50.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-aminopropyl)butane-1,4-diamine;but-2-enedioic acid
CID 173087831
acetic acid;N'-[2-[2-(2-aminoethylamino)ethylamino]ethyl]ethane-1,2-diamine
CID 159794226
acetic acid;N'-[2-(2-aminoethylamino)ethyl]ethane-1,2-diamine
CID 30081
N'-(3-aminopropyl)butane-1,4-diamine;N'-(3-aminopropyl)propane-1,3-diamine
CID 87964762
N'-(3-(15N)azanylpropyl)(1,4-13C2)butane-1,4-di(15N2)amine
CID 10845260
N,N'-bis(3-aminopropyl)butane-1,4-diamine;butanedioic acid
CID 174466716
N-[2-[4-(3-aminopropylamino)butylamino]ethyl]acetamide
CID 59687521
N'-(3-aminopropyl)butane-1,4-diamine;sulfuric acid
CID 157082496
acetic acid;N'-(2-aminoethyl)ethane-1,2-diamine;azane;dihydrate
CID 173303961
tris(N'-(3-aminopropyl)butane-1,4-diamine);trihydrochloride
CID 173282835
N'-(3-aminopropyl)butane-1,4-diamine;methane
CID 175217679
N-[4-(3-aminopropylamino)butyl]acetamide;hydron;dichloride
CID 74764694

Frequently Asked Questions

What is the IUPAC name of acetic acid;N'-(3-aminopropyl)butane-1,4-diamine?
The IUPAC name of acetic acid;N'-(3-aminopropyl)butane-1,4-diamine (CID 173249566) is acetic acid;N'-(3-aminopropyl)butane-1,4-diamine.
What is the SMILES notation for acetic acid;N'-(3-aminopropyl)butane-1,4-diamine?
The canonical SMILES for acetic acid;N'-(3-aminopropyl)butane-1,4-diamine is CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.CC(=O)O.NCCCCNCCCN.
What is the InChIKey of acetic acid;N'-(3-aminopropyl)butane-1,4-diamine?
The InChIKey is UKRNCVVQPSFBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19N3.5C2H4O2/c8-4-1-2-6-10-7-3-5-9;5*1-2(3)4/h10H,1-9H2;5*1H3,(H,3,4).
What are the key properties of acetic acid;N'-(3-aminopropyl)butane-1,4-diamine?
acetic acid;N'-(3-aminopropyl)butane-1,4-diamine has a molecular weight of 445.51 g/mol, XLogP of 0.12, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N'-(3-aminopropyl)butane-1,4-diamine is sourced from PubChem (CID 173249566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).