4-(aminomethyl)azepane-1-carboxylic acid

C8H16N2O2 — CID 175902283

IUPAC4-(aminomethyl)azepane-1-carboxylic acid
SMILESNCC1CCCN(C(=O)O)CC1
InChIInChI=1S/C8H16N2O2/c9-6-7-2-1-4-10(5-3-7)8(11)12/h7H,1-6,9H2,(H,11,12)
InChIKeyMYQDLZZLLJXZOM-UHFFFAOYSA-N
MW172.23 g/mol
LogP0.73
Rot. Bonds1

About 4-(aminomethyl)azepane-1-carboxylic acid

4-(aminomethyl)azepane-1-carboxylic acid (PubChem CID 175902283) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 4-(aminomethyl)azepane-1-carboxylic acid.

Molecular Properties

Compound Name4-(aminomethyl)azepane-1-carboxylic acid
PubChem CID175902283
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name4-(aminomethyl)azepane-1-carboxylic acid
SMILESNCC1CCCN(C(=O)O)CC1
InChIInChI=1S/C8H16N2O2/c9-6-7-2-1-4-10(5-3-7)8(11)12/h7H,1-6,9H2,(H,11,12)
InChIKeyMYQDLZZLLJXZOM-UHFFFAOYSA-N
XLogP0.73
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(aminomethyl)pyrrolidine-1-carboxylic acid
CID 18470958
4-(cyanomethyl)azepane-1-carboxylic acid
CID 67156015
1-[4-(aminomethyl)piperidin-1-yl]-2-cycloheptylethanone;hydrochloride
CID 119423614
1-[4-(aminomethyl)piperidin-1-yl]-2-hydroxyethanone
CID 68628787
carbonic acid;cyclohexylmethanamine
CID 67545146
3-(aminomethyl)piperidine-1-carboxamide;hydrochloride
CID 119031368
[4-(aminomethyl)piperidin-1-yl]-cyclobutylmethanone;hydrochloride
CID 53256357
4-sulfamoylazepane-1-carboxylic acid
CID 155100519
1-[3-(aminomethyl)pyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 62064175
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
4-[(cyclopropylmethylamino)methyl]piperidine-1-carboxylic acid
CID 22047936
3-(bromomethyl)piperidine-1-carboxylic acid
CID 57165302

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)azepane-1-carboxylic acid?
The IUPAC name of 4-(aminomethyl)azepane-1-carboxylic acid (CID 175902283) is 4-(aminomethyl)azepane-1-carboxylic acid.
What is the SMILES notation for 4-(aminomethyl)azepane-1-carboxylic acid?
The canonical SMILES for 4-(aminomethyl)azepane-1-carboxylic acid is NCC1CCCN(C(=O)O)CC1.
What is the InChIKey of 4-(aminomethyl)azepane-1-carboxylic acid?
The InChIKey is MYQDLZZLLJXZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O2/c9-6-7-2-1-4-10(5-3-7)8(11)12/h7H,1-6,9H2,(H,11,12).
What are the key properties of 4-(aminomethyl)azepane-1-carboxylic acid?
4-(aminomethyl)azepane-1-carboxylic acid has a molecular weight of 172.23 g/mol, XLogP of 0.73, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)azepane-1-carboxylic acid is sourced from PubChem (CID 175902283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).