butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine

C10H20N2O2 — CID 22594336

IUPACbutanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCC(=O)O.NC1=NCCCCC1
InChIInChI=1S/C6H12N2.C4H8O2/c7-6-4-2-1-3-5-8-6;1-2-3-4(5)6/h1-5H2,(H2,7,8);2-3H2,1H3,(H,5,6)
InChIKeyPOAQEBONQJJIFX-UHFFFAOYSA-N
MW200.28 g/mol
LogP1.79
Rot. Bonds2

About butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine

butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 22594336) has the molecular formula C10H20N2O2 and a molecular weight of 200.28 g/mol. Its IUPAC name is butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Namebutanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID22594336
Molecular FormulaC10H20N2O2
Molecular Weight200.28 g/mol
Exact Mass200.15
IUPAC Namebutanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCC(=O)O.NC1=NCCCCC1
InChIInChI=1S/C6H12N2.C4H8O2/c7-6-4-2-1-3-5-8-6;1-2-3-4(5)6/h1-5H2,(H2,7,8);2-3H2,1H3,(H,5,6)
InChIKeyPOAQEBONQJJIFX-UHFFFAOYSA-N
XLogP1.79
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 87090666
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CID 87408506
CID 87408506
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Frequently Asked Questions

What is the IUPAC name of butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 22594336) is butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCC(=O)O.NC1=NCCCCC1.
What is the InChIKey of butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is POAQEBONQJJIFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C4H8O2/c7-6-4-2-1-3-5-8-6;1-2-3-4(5)6/h1-5H2,(H2,7,8);2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine?
butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 200.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 22594336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).