3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one

C17H17NO — CID 162393202

IUPAC3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=C(N)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H17NO/c1-12-3-7-14(8-4-12)16(18)11-17(19)15-9-5-13(2)6-10-15/h3-11H,18H2,1-2H3
InChIKeyHLLRBKWKVZVXHI-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.49
Rot. Bonds3

About 3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one

3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one (PubChem CID 162393202) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one
PubChem CID162393202
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)C=C(N)c2ccc(C)cc2)cc1
InChIInChI=1S/C17H17NO/c1-12-3-7-14(8-4-12)16(18)11-17(19)15-9-5-13(2)6-10-15/h3-11H,18H2,1-2H3
InChIKeyHLLRBKWKVZVXHI-UHFFFAOYSA-N
XLogP3.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.49
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

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2-Amino-4'-methylbenzophenone m
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4-Phenylbenzamide
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[1,1'-Biphenyl]-4-carboxamide, 4'-pentyl-
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4-(4-Pentylcyclohexyl)benzamide
CID 1736061
3-Aminophenalen-1-one
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CID 9816406
3-(4-Aminophenyl)-1-(4-methylphenyl)propan-1-one
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2-Amino-1,2-diphenylethan-1-one hydrochloride
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2-Amino-4-methylbenzophenone
CID 78651

Frequently Asked Questions

What is the IUPAC name of 3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one?
The IUPAC name of 3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one (CID 162393202) is 3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one?
The canonical SMILES for 3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)C=C(N)c2ccc(C)cc2)cc1.
What is the InChIKey of 3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one?
The InChIKey is HLLRBKWKVZVXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-12-3-7-14(8-4-12)16(18)11-17(19)15-9-5-13(2)6-10-15/h3-11H,18H2,1-2H3.
What are the key properties of 3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one?
3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one has a molecular weight of 251.33 g/mol, XLogP of 3.49, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,3-bis(4-methylphenyl)prop-2-en-1-one is sourced from PubChem (CID 162393202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).