octan-1-amine;propanoic acid

C14H31NO4 — CID 87949597

IUPACoctan-1-amine;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCCCCCCCN
InChIInChI=1S/C8H19N.2C3H6O2/c1-2-3-4-5-6-7-8-9;2*1-2-3(4)5/h2-9H2,1H3;2*2H2,1H3,(H,4,5)
InChIKeyNJQJYLVXVFLUHI-UHFFFAOYSA-N
MW277.40 g/mol
LogP3.27
Rot. Bonds8

About octan-1-amine;propanoic acid

octan-1-amine;propanoic acid (PubChem CID 87949597) has the molecular formula C14H31NO4 and a molecular weight of 277.40 g/mol. Its IUPAC name is octan-1-amine;propanoic acid.

Molecular Properties

Compound Nameoctan-1-amine;propanoic acid
PubChem CID87949597
Molecular FormulaC14H31NO4
Molecular Weight277.40 g/mol
Exact Mass277.23
IUPAC Nameoctan-1-amine;propanoic acid
SMILESCCC(=O)O.CCC(=O)O.CCCCCCCCN
InChIInChI=1S/C8H19N.2C3H6O2/c1-2-3-4-5-6-7-8-9;2*1-2-3(4)5/h2-9H2,1H3;2*2H2,1H3,(H,4,5)
InChIKeyNJQJYLVXVFLUHI-UHFFFAOYSA-N
XLogP3.27
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.40
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;hexacosan-1-amine
CID 172814522
acetic acid;hexan-1-amine
CID 174564294
carbamic acid;hexan-1-amine
CID 158177123
butane-1,4-diamine;propanoic acid;hydrofluoride
CID 174574728
decane;propanoic acid
CID 158826686
decan-1-amine;dodecanoic acid
CID 173305256
hexadecanoic acid;pentan-1-amine
CID 161401164
2-chloroacetic acid;dodecan-1-amine
CID 12721583
octadecanoic acid;pentadecan-1-amine
CID 174740594
nonan-1-amine;octanoic acid
CID 173305538
decan-1-amine;tetradecanoic acid
CID 158474246
7-aminoheptanoic acid;heptanoic acid
CID 157060940

Frequently Asked Questions

What is the IUPAC name of octan-1-amine;propanoic acid?
The IUPAC name of octan-1-amine;propanoic acid (CID 87949597) is octan-1-amine;propanoic acid.
What is the SMILES notation for octan-1-amine;propanoic acid?
The canonical SMILES for octan-1-amine;propanoic acid is CCC(=O)O.CCC(=O)O.CCCCCCCCN.
What is the InChIKey of octan-1-amine;propanoic acid?
The InChIKey is NJQJYLVXVFLUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.2C3H6O2/c1-2-3-4-5-6-7-8-9;2*1-2-3(4)5/h2-9H2,1H3;2*2H2,1H3,(H,4,5).
What are the key properties of octan-1-amine;propanoic acid?
octan-1-amine;propanoic acid has a molecular weight of 277.40 g/mol, XLogP of 3.27, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octan-1-amine;propanoic acid is sourced from PubChem (CID 87949597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).