N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide

C17H18ClNO — CID 114293248

IUPACN-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)Nc2cccc(CCl)c2)cc1
InChIInChI=1S/C17H18ClNO/c1-13-5-7-14(8-6-13)9-10-17(20)19-16-4-2-3-15(11-16)12-18/h2-8,11H,9-10,12H2,1H3,(H,19,20)
InChIKeyIXGHMISBCMBCIV-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.31
Rot. Bonds5

About N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide

N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide (PubChem CID 114293248) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide
PubChem CID114293248
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC NameN-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide
SMILESCc1ccc(CCC(=O)Nc2cccc(CCl)c2)cc1
InChIInChI=1S/C17H18ClNO/c1-13-5-7-14(8-6-13)9-10-17(20)19-16-4-2-3-15(11-16)12-18/h2-8,11H,9-10,12H2,1H3,(H,19,20)
InChIKeyIXGHMISBCMBCIV-UHFFFAOYSA-N
XLogP4.31
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(bromomethyl)phenyl]-3-(4-methylphenyl)propanamide
CID 114307276
N-(3-acetylphenyl)-3-(4-methylphenyl)propanamide
CID 17360048
3-(4-methylphenyl)-N-phenylpropanamide
CID 2995602
N,3-bis(4-methylphenyl)propanamide
CID 19220434
N-[3-[[2-(4-methylanilino)acetyl]amino]phenyl]-3-phenylpropanamide
CID 54814254
N-(4-methylphenyl)-3-phenylpropanamide
CID 778861
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
N-[4-(2-chloroethyl)phenyl]-3-(3-methylphenyl)propanamide
CID 114299156
N-[3-[(dimethylamino)methyl]phenyl]-4-(4-methylphenyl)butanamide
CID 87001037
4-tert-butyl-N-[3-[3-(4-methylphenyl)propanoylamino]phenyl]benzamide
CID 92681733
N-[3-[methyl(methylsulfonyl)amino]phenyl]-3-(4-methylphenyl)propanamide
CID 41465695
2-[3-(3-phenylpropanoylamino)phenyl]acetic acid
CID 28759486

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide?
The IUPAC name of N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide (CID 114293248) is N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide is Cc1ccc(CCC(=O)Nc2cccc(CCl)c2)cc1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide?
The InChIKey is IXGHMISBCMBCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c1-13-5-7-14(8-6-13)9-10-17(20)19-16-4-2-3-15(11-16)12-18/h2-8,11H,9-10,12H2,1H3,(H,19,20).
What are the key properties of N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide?
N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide has a molecular weight of 287.79 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]-3-(4-methylphenyl)propanamide is sourced from PubChem (CID 114293248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).