acetic acid;N-butylbutan-1-amine

C10H23NO2 — CID 12998343

IUPACacetic acid;N-butylbutan-1-amine
SMILESCC(=O)O.CCCCNCCCC
InChIInChI=1S/C8H19N.C2H4O2/c1-3-5-7-9-8-6-4-2;1-2(3)4/h9H,3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyMQFIKAWTCOXAAY-UHFFFAOYSA-N
MW189.30 g/mol
LogP2.27
Rot. Bonds6

About acetic acid;N-butylbutan-1-amine

acetic acid;N-butylbutan-1-amine (PubChem CID 12998343) has the molecular formula C10H23NO2 and a molecular weight of 189.30 g/mol. Its IUPAC name is acetic acid;N-butylbutan-1-amine.

Molecular Properties

Compound Nameacetic acid;N-butylbutan-1-amine
PubChem CID12998343
Molecular FormulaC10H23NO2
Molecular Weight189.30 g/mol
Exact Mass189.17
IUPAC Nameacetic acid;N-butylbutan-1-amine
SMILESCC(=O)O.CCCCNCCCC
InChIInChI=1S/C8H19N.C2H4O2/c1-3-5-7-9-8-6-4-2;1-2(3)4/h9H,3-8H2,1-2H3;1H3,(H,3,4)
InChIKeyMQFIKAWTCOXAAY-UHFFFAOYSA-N
XLogP2.27
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;N-butylbutan-1-amine?
The IUPAC name of acetic acid;N-butylbutan-1-amine (CID 12998343) is acetic acid;N-butylbutan-1-amine.
What is the SMILES notation for acetic acid;N-butylbutan-1-amine?
The canonical SMILES for acetic acid;N-butylbutan-1-amine is CC(=O)O.CCCCNCCCC.
What is the InChIKey of acetic acid;N-butylbutan-1-amine?
The InChIKey is MQFIKAWTCOXAAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N.C2H4O2/c1-3-5-7-9-8-6-4-2;1-2(3)4/h9H,3-8H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;N-butylbutan-1-amine?
acetic acid;N-butylbutan-1-amine has a molecular weight of 189.30 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-butylbutan-1-amine is sourced from PubChem (CID 12998343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).