N-phenylmethoxybut-3-en-1-amine

C11H15NO — CID 64974305

IUPACN-phenylmethoxybut-3-en-1-amine
SMILESC=CCCNOCc1ccccc1
InChIInChI=1S/C11H15NO/c1-2-3-9-12-13-10-11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2
InChIKeyJBYRTBCIQGMSKZ-UHFFFAOYSA-N
MW177.25 g/mol
LogP2.28
Rot. Bonds6

About N-phenylmethoxybut-3-en-1-amine

N-phenylmethoxybut-3-en-1-amine (PubChem CID 64974305) has the molecular formula C11H15NO and a molecular weight of 177.25 g/mol. Its IUPAC name is N-phenylmethoxybut-3-en-1-amine.

Molecular Properties

Compound NameN-phenylmethoxybut-3-en-1-amine
PubChem CID64974305
Molecular FormulaC11H15NO
Molecular Weight177.25 g/mol
Exact Mass177.12
IUPAC NameN-phenylmethoxybut-3-en-1-amine
SMILESC=CCCNOCc1ccccc1
InChIInChI=1S/C11H15NO/c1-2-3-9-12-13-10-11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2
InChIKeyJBYRTBCIQGMSKZ-UHFFFAOYSA-N
XLogP2.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenylmethoxybut-3-en-1-amine?
The IUPAC name of N-phenylmethoxybut-3-en-1-amine (CID 64974305) is N-phenylmethoxybut-3-en-1-amine.
What is the SMILES notation for N-phenylmethoxybut-3-en-1-amine?
The canonical SMILES for N-phenylmethoxybut-3-en-1-amine is C=CCCNOCc1ccccc1.
What is the InChIKey of N-phenylmethoxybut-3-en-1-amine?
The InChIKey is JBYRTBCIQGMSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO/c1-2-3-9-12-13-10-11-7-5-4-6-8-11/h2,4-8,12H,1,3,9-10H2.
What are the key properties of N-phenylmethoxybut-3-en-1-amine?
N-phenylmethoxybut-3-en-1-amine has a molecular weight of 177.25 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylmethoxybut-3-en-1-amine is sourced from PubChem (CID 64974305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).