2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride

C8H15ClN2O2 — CID 171336518

IUPAC2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride
SMILESCl.O=C(O)CNC1=NCCCCC1
InChIInChI=1S/C8H14N2O2.ClH/c11-8(12)6-10-7-4-2-1-3-5-9-7;/h1-6H2,(H,9,10)(H,11,12);1H
InChIKeyRVJJDSITBSPUGB-UHFFFAOYSA-N
MW206.67 g/mol
LogP1.05
Rot. Bonds2

About 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride

2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride (PubChem CID 171336518) has the molecular formula C8H15ClN2O2 and a molecular weight of 206.67 g/mol. Its IUPAC name is 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride
PubChem CID171336518
Molecular FormulaC8H15ClN2O2
Molecular Weight206.67 g/mol
Exact Mass206.08
IUPAC Name2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride
SMILESCl.O=C(O)CNC1=NCCCCC1
InChIInChI=1S/C8H14N2O2.ClH/c11-8(12)6-10-7-4-2-1-3-5-9-7;/h1-6H2,(H,9,10)(H,11,12);1H
InChIKeyRVJJDSITBSPUGB-UHFFFAOYSA-N
XLogP1.05
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride?
The IUPAC name of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride (CID 171336518) is 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride.
What is the SMILES notation for 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride?
The canonical SMILES for 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride is Cl.O=C(O)CNC1=NCCCCC1.
What is the InChIKey of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride?
The InChIKey is RVJJDSITBSPUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2.ClH/c11-8(12)6-10-7-4-2-1-3-5-9-7;/h1-6H2,(H,9,10)(H,11,12);1H.
What are the key properties of 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride?
2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride has a molecular weight of 206.67 g/mol, XLogP of 1.05, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride is sourced from PubChem (CID 171336518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).