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

C12H24N2O2 — CID 142225117

IUPAChexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCCC(=O)O.NC1=NCCCCC1
InChIInChI=1S/C6H12N2.C6H12O2/c7-6-4-2-1-3-5-8-6;1-2-3-4-5-6(7)8/h1-5H2,(H2,7,8);2-5H2,1H3,(H,7,8)
InChIKeyLVDUBILJRQMQOZ-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.57
Rot. Bonds4

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

hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 142225117) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Namehexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID142225117
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namehexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCCC(=O)O.NC1=NCCCCC1
InChIInChI=1S/C6H12N2.C6H12O2/c7-6-4-2-1-3-5-8-6;1-2-3-4-5-6(7)8/h1-5H2,(H2,7,8);2-5H2,1H3,(H,7,8)
InChIKeyLVDUBILJRQMQOZ-UHFFFAOYSA-N
XLogP2.57
TPSA75.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 22594336
nonanoic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
CID 173166418
cyclobutanone;undecanoic acid
CID 53445946
decanoic acid;propanoic acid
CID 87792095
(1,3,5,7,9-13C5)hexadecanoic acid
CID 71309479
docosanoic acid;bis(tetracosanoic acid)
CID 161141504
hexatriacontanoic acid
CID 87094359
tetradecanoic acid
CID 88995416
dodecanoic acid
CID 158187269
decanoic acid;dodecanoic acid;hexadecanoic acid;octanoic acid;tetradecanoic acid
CID 159524024
decanoic acid;bis(dodecanoic acid)
CID 88765096
bis(hexanedioic acid);bis(tridecane)
CID 173306988

Frequently Asked Questions

What is the IUPAC name of hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 142225117) is hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCCCC(=O)O.NC1=NCCCCC1.
What is the InChIKey of hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is LVDUBILJRQMQOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C6H12O2/c7-6-4-2-1-3-5-8-6;1-2-3-4-5-6(7)8/h1-5H2,(H2,7,8);2-5H2,1H3,(H,7,8).
What are the key properties of hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine?
hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 228.34 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexanoic acid;3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 142225117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).