N',N'-dimethylpropane-1,3-diamine;octanoic acid

C13H30N2O2 — CID 172808646

IUPACN',N'-dimethylpropane-1,3-diamine;octanoic acid
SMILESCCCCCCCC(=O)O.CN(C)CCCN
InChIInChI=1S/C8H16O2.C5H14N2/c1-2-3-4-5-6-7-8(9)10;1-7(2)5-3-4-6/h2-7H2,1H3,(H,9,10);3-6H2,1-2H3
InChIKeyRWBDVDNTTXMHMD-UHFFFAOYSA-N
MW246.39 g/mol
LogP2.33
Rot. Bonds9

About N',N'-dimethylpropane-1,3-diamine;octanoic acid

N',N'-dimethylpropane-1,3-diamine;octanoic acid (PubChem CID 172808646) has the molecular formula C13H30N2O2 and a molecular weight of 246.39 g/mol. Its IUPAC name is N',N'-dimethylpropane-1,3-diamine;octanoic acid.

Molecular Properties

Compound NameN',N'-dimethylpropane-1,3-diamine;octanoic acid
PubChem CID172808646
Molecular FormulaC13H30N2O2
Molecular Weight246.39 g/mol
Exact Mass246.23
IUPAC NameN',N'-dimethylpropane-1,3-diamine;octanoic acid
SMILESCCCCCCCC(=O)O.CN(C)CCCN
InChIInChI=1S/C8H16O2.C5H14N2/c1-2-3-4-5-6-7-8(9)10;1-7(2)5-3-4-6/h2-7H2,1H3,(H,9,10);3-6H2,1-2H3
InChIKeyRWBDVDNTTXMHMD-UHFFFAOYSA-N
XLogP2.33
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.39
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decanoic acid;N',N'-dimethylpropane-1,3-diamine
CID 172855493
N,N-dimethylicosan-1-amine;hexanoic acid
CID 174595283
N'-[3-(dimethylamino)propyl]propane-1,3-diamine;octadecanoic acid
CID 172710538
bis(octanoic acid);N,N,N',N'-tetramethylethane-1,2-diamine;zinc
CID 175605017
decan-1-amine;dodecanoic acid
CID 173305256
hexadecanoic acid;pentan-1-amine
CID 161401164
octadecanoic acid;pentadecan-1-amine
CID 174740594
nonan-1-amine;octanoic acid
CID 173305538
decan-1-amine;tetradecanoic acid
CID 158474246
7-aminoheptanoic acid;heptanoic acid
CID 157060940
icosan-1-amine;octadecanoic acid
CID 174740583
pentan-1-amine;tetradecanoic acid
CID 174809000

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethylpropane-1,3-diamine;octanoic acid?
The IUPAC name of N',N'-dimethylpropane-1,3-diamine;octanoic acid (CID 172808646) is N',N'-dimethylpropane-1,3-diamine;octanoic acid.
What is the SMILES notation for N',N'-dimethylpropane-1,3-diamine;octanoic acid?
The canonical SMILES for N',N'-dimethylpropane-1,3-diamine;octanoic acid is CCCCCCCC(=O)O.CN(C)CCCN.
What is the InChIKey of N',N'-dimethylpropane-1,3-diamine;octanoic acid?
The InChIKey is RWBDVDNTTXMHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2.C5H14N2/c1-2-3-4-5-6-7-8(9)10;1-7(2)5-3-4-6/h2-7H2,1H3,(H,9,10);3-6H2,1-2H3.
What are the key properties of N',N'-dimethylpropane-1,3-diamine;octanoic acid?
N',N'-dimethylpropane-1,3-diamine;octanoic acid has a molecular weight of 246.39 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethylpropane-1,3-diamine;octanoic acid is sourced from PubChem (CID 172808646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).