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

C9H23N3O2 — CID 22024017

IUPACacetic acid;N'-(3-aminopropyl)butane-1,4-diamine
SMILESCC(=O)O.NCCCCNCCCN
InChIInChI=1S/C7H19N3.C2H4O2/c8-4-1-2-6-10-7-3-5-9;1-2(3)4/h10H,1-9H2;1H3,(H,3,4)
InChIKeyRTLOORUYDCZGNJ-UHFFFAOYSA-N
MW205.30 g/mol
LogP-0.25
Rot. Bonds7

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

acetic acid;N'-(3-aminopropyl)butane-1,4-diamine (PubChem CID 22024017) has the molecular formula C9H23N3O2 and a molecular weight of 205.30 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 CID22024017
Molecular FormulaC9H23N3O2
Molecular Weight205.30 g/mol
Exact Mass205.18
IUPAC Nameacetic acid;N'-(3-aminopropyl)butane-1,4-diamine
SMILESCC(=O)O.NCCCCNCCCN
InChIInChI=1S/C7H19N3.C2H4O2/c8-4-1-2-6-10-7-3-5-9;1-2(3)4/h10H,1-9H2;1H3,(H,3,4)
InChIKeyRTLOORUYDCZGNJ-UHFFFAOYSA-N
XLogP-0.25
TPSA101.37 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 5-0.25
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 acetic acid;N'-(3-aminopropyl)butane-1,4-diamine?
The IUPAC name of acetic acid;N'-(3-aminopropyl)butane-1,4-diamine (CID 22024017) 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.NCCCCNCCCN.
What is the InChIKey of acetic acid;N'-(3-aminopropyl)butane-1,4-diamine?
The InChIKey is RTLOORUYDCZGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19N3.C2H4O2/c8-4-1-2-6-10-7-3-5-9;1-2(3)4/h10H,1-9H2;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 205.30 g/mol, XLogP of -0.25, 7 rotatable bonds, 4 hydrogen bond donors, and 4 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 22024017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).