benzene;methanamine;pentan-1-ol

C12H23NO — CID 23455453

IUPACbenzene;methanamine;pentan-1-ol
SMILESCCCCCO.CN.c1ccccc1
InChIInChI=1S/C6H6.C5H12O.CH5N/c1-2-4-6-5-3-1;1-2-3-4-5-6;1-2/h1-6H;6H,2-5H2,1H3;2H2,1H3
InChIKeyMZXGKIOPQFDURJ-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.43
Rot. Bonds3

About benzene;methanamine;pentan-1-ol

benzene;methanamine;pentan-1-ol (PubChem CID 23455453) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is benzene;methanamine;pentan-1-ol.

Molecular Properties

Compound Namebenzene;methanamine;pentan-1-ol
PubChem CID23455453
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Namebenzene;methanamine;pentan-1-ol
SMILESCCCCCO.CN.c1ccccc1
InChIInChI=1S/C6H6.C5H12O.CH5N/c1-2-4-6-5-3-1;1-2-3-4-5-6;1-2/h1-6H;6H,2-5H2,1H3;2H2,1H3
InChIKeyMZXGKIOPQFDURJ-UHFFFAOYSA-N
XLogP2.43
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.43
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 benzene;methanamine;pentan-1-ol?
The IUPAC name of benzene;methanamine;pentan-1-ol (CID 23455453) is benzene;methanamine;pentan-1-ol.
What is the SMILES notation for benzene;methanamine;pentan-1-ol?
The canonical SMILES for benzene;methanamine;pentan-1-ol is CCCCCO.CN.c1ccccc1.
What is the InChIKey of benzene;methanamine;pentan-1-ol?
The InChIKey is MZXGKIOPQFDURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C5H12O.CH5N/c1-2-4-6-5-3-1;1-2-3-4-5-6;1-2/h1-6H;6H,2-5H2,1H3;2H2,1H3.
What are the key properties of benzene;methanamine;pentan-1-ol?
benzene;methanamine;pentan-1-ol has a molecular weight of 197.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;methanamine;pentan-1-ol is sourced from PubChem (CID 23455453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).