4-phenylmethoxybutan-1-amine

C11H17NO — CID 18322329

IUPAC4-phenylmethoxybutan-1-amine
SMILESNCCCCOCc1ccccc1
InChIInChI=1S/C11H17NO/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,12H2
InChIKeyTZHOKOVQYMRTEI-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.94
Rot. Bonds6

About 4-phenylmethoxybutan-1-amine

4-phenylmethoxybutan-1-amine (PubChem CID 18322329) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4-phenylmethoxybutan-1-amine.

Molecular Properties

Compound Name4-phenylmethoxybutan-1-amine
PubChem CID18322329
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4-phenylmethoxybutan-1-amine
SMILESNCCCCOCc1ccccc1
InChIInChI=1S/C11H17NO/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,12H2
InChIKeyTZHOKOVQYMRTEI-UHFFFAOYSA-N
XLogP1.94
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.94
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-phenylmethoxybutan-1-amine?
The IUPAC name of 4-phenylmethoxybutan-1-amine (CID 18322329) is 4-phenylmethoxybutan-1-amine.
What is the SMILES notation for 4-phenylmethoxybutan-1-amine?
The canonical SMILES for 4-phenylmethoxybutan-1-amine is NCCCCOCc1ccccc1.
What is the InChIKey of 4-phenylmethoxybutan-1-amine?
The InChIKey is TZHOKOVQYMRTEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c12-8-4-5-9-13-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,12H2.
What are the key properties of 4-phenylmethoxybutan-1-amine?
4-phenylmethoxybutan-1-amine has a molecular weight of 179.26 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylmethoxybutan-1-amine is sourced from PubChem (CID 18322329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).