4-(4-methylphenoxy)butan-1-amine

C11H17NO — CID 23512838

IUPAC4-(4-methylphenoxy)butan-1-amine
SMILESCc1ccc(OCCCCN)cc1
InChIInChI=1S/C11H17NO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,2-3,8-9,12H2,1H3
InChIKeyNCAJSWHJILCMSV-UHFFFAOYSA-N
MW179.26 g/mol
LogP2.11
Rot. Bonds5

About 4-(4-methylphenoxy)butan-1-amine

4-(4-methylphenoxy)butan-1-amine (PubChem CID 23512838) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4-(4-methylphenoxy)butan-1-amine.

Molecular Properties

Compound Name4-(4-methylphenoxy)butan-1-amine
PubChem CID23512838
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4-(4-methylphenoxy)butan-1-amine
SMILESCc1ccc(OCCCCN)cc1
InChIInChI=1S/C11H17NO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,2-3,8-9,12H2,1H3
InChIKeyNCAJSWHJILCMSV-UHFFFAOYSA-N
XLogP2.11
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.11
H-Bond Donors ≤ 51
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 4-(4-methylphenoxy)butan-1-amine?
The IUPAC name of 4-(4-methylphenoxy)butan-1-amine (CID 23512838) is 4-(4-methylphenoxy)butan-1-amine.
What is the SMILES notation for 4-(4-methylphenoxy)butan-1-amine?
The canonical SMILES for 4-(4-methylphenoxy)butan-1-amine is Cc1ccc(OCCCCN)cc1.
What is the InChIKey of 4-(4-methylphenoxy)butan-1-amine?
The InChIKey is NCAJSWHJILCMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-10-4-6-11(7-5-10)13-9-3-2-8-12/h4-7H,2-3,8-9,12H2,1H3.
What are the key properties of 4-(4-methylphenoxy)butan-1-amine?
4-(4-methylphenoxy)butan-1-amine has a molecular weight of 179.26 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)butan-1-amine is sourced from PubChem (CID 23512838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).