3-(aminomethyl)heptanoic acid

C8H17NO2 — CID 14463333

IUPAC3-(aminomethyl)heptanoic acid
SMILESCCCCC(CN)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-2-3-4-7(6-9)5-8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyKQOVRFSYIUQKFW-UHFFFAOYSA-N
MW159.23 g/mol
LogP1.23
Rot. Bonds6

About 3-(aminomethyl)heptanoic acid

3-(aminomethyl)heptanoic acid (PubChem CID 14463333) has the molecular formula C8H17NO2 and a molecular weight of 159.23 g/mol. Its IUPAC name is 3-(aminomethyl)heptanoic acid.

Molecular Properties

Compound Name3-(aminomethyl)heptanoic acid
PubChem CID14463333
Molecular FormulaC8H17NO2
Molecular Weight159.23 g/mol
Exact Mass159.13
IUPAC Name3-(aminomethyl)heptanoic acid
SMILESCCCCC(CN)CC(=O)O
InChIInChI=1S/C8H17NO2/c1-2-3-4-7(6-9)5-8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyKQOVRFSYIUQKFW-UHFFFAOYSA-N
XLogP1.23
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Pregabalin
CID 5486971
4-(Aminomethyl)cyclohexanecarboxylic acid
CID 5526
3-(Aminomethyl)-5-methylhexanoic acid
CID 4715169
Imagabalin
CID 10236037
Pregabalin, (R)-
CID 125889
3-Aminocyclohexanecarboxylic acid
CID 544887
Gababutin
CID 9898895
2-(1-(Aminomethyl)-3-ethylcyclopentyl)acetic acid
CID 21879702
2-(1-(Aminomethyl)-3-butylcyclopentyl)acetic acid
CID 46227565
(s)-3-(Ammoniomethyl)-5-methylhexanoate
CID 25271887
4-Amino-3-cyclohexylbutanoic acid
CID 3627275
2-[1-(Aminomethyl)-3-methylcyclopentyl]acetic acid
CID 9793968

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)heptanoic acid?
The IUPAC name of 3-(aminomethyl)heptanoic acid (CID 14463333) is 3-(aminomethyl)heptanoic acid.
What is the SMILES notation for 3-(aminomethyl)heptanoic acid?
The canonical SMILES for 3-(aminomethyl)heptanoic acid is CCCCC(CN)CC(=O)O.
What is the InChIKey of 3-(aminomethyl)heptanoic acid?
The InChIKey is KQOVRFSYIUQKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2/c1-2-3-4-7(6-9)5-8(10)11/h7H,2-6,9H2,1H3,(H,10,11).
What are the key properties of 3-(aminomethyl)heptanoic acid?
3-(aminomethyl)heptanoic acid has a molecular weight of 159.23 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)heptanoic acid is sourced from PubChem (CID 14463333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).