1-[2-(aminomethyl)phenyl]but-3-en-2-one

C11H13NO — CID 116595964

IUPAC1-[2-(aminomethyl)phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1CN
InChIInChI=1S/C11H13NO/c1-2-11(13)7-9-5-3-4-6-10(9)8-12/h2-6H,1,7-8,12H2
InChIKeyFBZIVWOKIASXLB-UHFFFAOYSA-N
MW175.23 g/mol
LogP1.44
Rot. Bonds4

About 1-[2-(aminomethyl)phenyl]but-3-en-2-one

1-[2-(aminomethyl)phenyl]but-3-en-2-one (PubChem CID 116595964) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 1-[2-(aminomethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[2-(aminomethyl)phenyl]but-3-en-2-one
PubChem CID116595964
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name1-[2-(aminomethyl)phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1ccccc1CN
InChIInChI=1S/C11H13NO/c1-2-11(13)7-9-5-3-4-6-10(9)8-12/h2-6H,1,7-8,12H2
InChIKeyFBZIVWOKIASXLB-UHFFFAOYSA-N
XLogP1.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(aminomethyl)phenyl]methyl prop-2-enoate
CID 174585354
3-[2-(aminomethyl)phenyl]propyl prop-2-enoate
CID 174579618
1-[2-(aminomethyl)phenyl]hex-5-yn-2-one
CID 116596054
1-quinolin-2-ylbut-3-en-2-one
CID 103453640
2-[2-(aminomethyl)phenyl]acetaldehyde
CID 20545258
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765
2-[2-(aminomethyl)phenyl]-N-(2-but-3-enoxyethyl)acetamide
CID 106398038
[2-benzyl-3-(2-oxobut-3-enyl)phenyl] carbamate
CID 67135701
[2-(aminomethyl)phenyl]methylurea
CID 62949906
2-[2-(aminomethyl)phenyl]-1-(cyclohexen-1-yl)ethanone
CID 106655576
2-[2-(aminomethyl)phenyl]-N-(3-methylbut-2-enyl)acetamide
CID 106186730
[2-(aminomethyl)phenyl] ethanesulfonate;prop-2-enamide
CID 174843523

Frequently Asked Questions

What is the IUPAC name of 1-[2-(aminomethyl)phenyl]but-3-en-2-one?
The IUPAC name of 1-[2-(aminomethyl)phenyl]but-3-en-2-one (CID 116595964) is 1-[2-(aminomethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[2-(aminomethyl)phenyl]but-3-en-2-one?
The canonical SMILES for 1-[2-(aminomethyl)phenyl]but-3-en-2-one is C=CC(=O)Cc1ccccc1CN.
What is the InChIKey of 1-[2-(aminomethyl)phenyl]but-3-en-2-one?
The InChIKey is FBZIVWOKIASXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-11(13)7-9-5-3-4-6-10(9)8-12/h2-6H,1,7-8,12H2.
What are the key properties of 1-[2-(aminomethyl)phenyl]but-3-en-2-one?
1-[2-(aminomethyl)phenyl]but-3-en-2-one has a molecular weight of 175.23 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(aminomethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 116595964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).