3-amino-4-(4-aminobutyl)hexane-2,5-dione

C10H20N2O2 — CID 87488764

IUPAC3-amino-4-(4-aminobutyl)hexane-2,5-dione
SMILESCC(=O)C(N)C(CCCCN)C(C)=O
InChIInChI=1S/C10H20N2O2/c1-7(13)9(5-3-4-6-11)10(12)8(2)14/h9-10H,3-6,11-12H2,1-2H3
InChIKeyQKLSWFYKYHTTOW-UHFFFAOYSA-N
MW200.28 g/mol
LogP0.24
Rot. Bonds7

About 3-amino-4-(4-aminobutyl)hexane-2,5-dione

3-amino-4-(4-aminobutyl)hexane-2,5-dione (PubChem CID 87488764) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is 3-amino-4-(4-aminobutyl)hexane-2,5-dione.

Molecular Properties

Compound Name3-amino-4-(4-aminobutyl)hexane-2,5-dione
PubChem CID87488764
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Name3-amino-4-(4-aminobutyl)hexane-2,5-dione
SMILESCC(=O)C(N)C(CCCCN)C(C)=O
InChIInChI=1S/C10H20N2O2/c1-7(13)9(5-3-4-6-11)10(12)8(2)14/h9-10H,3-6,11-12H2,1-2H3
InChIKeyQKLSWFYKYHTTOW-UHFFFAOYSA-N
XLogP0.24
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,7-diaminoheptan-2-one;dihydrochloride
CID 12769839
3-(10-aminodecyl)pentane-2,4-dione
CID 71337648
acetic acid;bis(2,6-diaminohexanoic acid);hydrochloride
CID 174780246
5,9-diaminononan-2-one
CID 175346024
(3S)-7-amino-3-methylheptan-2-one;ethane
CID 145493099
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
CID 158432126
CID 158432126
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(4-aminobutyl)hexane-2,5-dione?
The IUPAC name of 3-amino-4-(4-aminobutyl)hexane-2,5-dione (CID 87488764) is 3-amino-4-(4-aminobutyl)hexane-2,5-dione.
What is the SMILES notation for 3-amino-4-(4-aminobutyl)hexane-2,5-dione?
The canonical SMILES for 3-amino-4-(4-aminobutyl)hexane-2,5-dione is CC(=O)C(N)C(CCCCN)C(C)=O.
What is the InChIKey of 3-amino-4-(4-aminobutyl)hexane-2,5-dione?
The InChIKey is QKLSWFYKYHTTOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2/c1-7(13)9(5-3-4-6-11)10(12)8(2)14/h9-10H,3-6,11-12H2,1-2H3.
What are the key properties of 3-amino-4-(4-aminobutyl)hexane-2,5-dione?
3-amino-4-(4-aminobutyl)hexane-2,5-dione has a molecular weight of 200.28 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-aminobutyl)hexane-2,5-dione is sourced from PubChem (CID 87488764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).