4-(2-aminoethyl)-4-propyloctanoic acid

C13H27NO2 — CID 146342716

IUPAC4-(2-aminoethyl)-4-propyloctanoic acid
SMILESCCCCC(CCC)(CCN)CCC(=O)O
InChIInChI=1S/C13H27NO2/c1-3-5-8-13(7-4-2,10-11-14)9-6-12(15)16/h3-11,14H2,1-2H3,(H,15,16)
InChIKeyBXMOSIZZNPVFDV-UHFFFAOYSA-N
MW229.36 g/mol
LogP3.18
Rot. Bonds10

About 4-(2-aminoethyl)-4-propyloctanoic acid

4-(2-aminoethyl)-4-propyloctanoic acid (PubChem CID 146342716) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is 4-(2-aminoethyl)-4-propyloctanoic acid.

Molecular Properties

Compound Name4-(2-aminoethyl)-4-propyloctanoic acid
PubChem CID146342716
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Name4-(2-aminoethyl)-4-propyloctanoic acid
SMILESCCCCC(CCC)(CCN)CCC(=O)O
InChIInChI=1S/C13H27NO2/c1-3-5-8-13(7-4-2,10-11-14)9-6-12(15)16/h3-11,14H2,1-2H3,(H,15,16)
InChIKeyBXMOSIZZNPVFDV-UHFFFAOYSA-N
XLogP3.18
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-dibutyldecanedioic acid
CID 57224939
4,4-diethylheptanoic acid
CID 155796447
2-butyl-2-propylpentane-1,5-diamine
CID 71310126
4-hydroxy-4-methyloctanoic acid
CID 18462846
N'-(2-aminoethyl)ethane-1,2-diamine;pentanoic acid
CID 160545758
hexadecanoic acid;pentan-1-amine
CID 161401164
decan-1-amine;dodecanoic acid
CID 173305256
3-(aminomethyl)-3-propylhexanoic acid
CID 66096632
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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)-4-propyloctanoic acid?
The IUPAC name of 4-(2-aminoethyl)-4-propyloctanoic acid (CID 146342716) is 4-(2-aminoethyl)-4-propyloctanoic acid.
What is the SMILES notation for 4-(2-aminoethyl)-4-propyloctanoic acid?
The canonical SMILES for 4-(2-aminoethyl)-4-propyloctanoic acid is CCCCC(CCC)(CCN)CCC(=O)O.
What is the InChIKey of 4-(2-aminoethyl)-4-propyloctanoic acid?
The InChIKey is BXMOSIZZNPVFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-3-5-8-13(7-4-2,10-11-14)9-6-12(15)16/h3-11,14H2,1-2H3,(H,15,16).
What are the key properties of 4-(2-aminoethyl)-4-propyloctanoic acid?
4-(2-aminoethyl)-4-propyloctanoic acid has a molecular weight of 229.36 g/mol, XLogP of 3.18, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)-4-propyloctanoic acid is sourced from PubChem (CID 146342716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).