[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone

C25H26ClNO2 — CID 53231147

IUPAC[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone
SMILESCN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCCl)cc2)cc1
InChIInChI=1S/C25H26ClNO2/c1-27(18-20-6-3-2-4-7-20)19-21-8-10-22(11-9-21)25(28)23-12-14-24(15-13-23)29-17-5-16-26/h2-4,6-15H,5,16-19H2,1H3
InChIKeyHKQMPDFHGKGULC-UHFFFAOYSA-N
MW407.94 g/mol
LogP5.56
Rot. Bonds10

About [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone

[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone (PubChem CID 53231147) has the molecular formula C25H26ClNO2 and a molecular weight of 407.94 g/mol. Its IUPAC name is [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone
PubChem CID53231147
Molecular FormulaC25H26ClNO2
Molecular Weight407.94 g/mol
Exact Mass407.17
IUPAC Name[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone
SMILESCN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCCl)cc2)cc1
InChIInChI=1S/C25H26ClNO2/c1-27(18-20-6-3-2-4-7-20)19-21-8-10-22(11-9-21)25(28)23-12-14-24(15-13-23)29-17-5-16-26/h2-4,6-15H,5,16-19H2,1H3
InChIKeyHKQMPDFHGKGULC-UHFFFAOYSA-N
XLogP5.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.94
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis[4-[2-[benzyl(methyl)amino]ethoxy]phenyl]methanone
CID 90685991
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 53231551
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-morpholin-4-ylpropoxy)phenyl]methanone
CID 53231345
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756
[2-[4-[7-[benzyl(methyl)amino]heptoxy]phenyl]-1-benzofuran-3-yl]-[4-(2-chloroethoxy)phenyl]methanone
CID 71541366
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
3-[methyl-[(4-phenylmethoxyphenyl)methyl]amino]propanoic acid
CID 119134997
[4-[2-(4-methoxyphenyl)ethoxy]phenyl]-phenylmethanone
CID 71349008
8-(4-benzoylphenoxy)octyl 2-[4-(dimethylamino)phenyl]acetate
CID 11496808

Frequently Asked Questions

What is the IUPAC name of [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone?
The IUPAC name of [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone (CID 53231147) is [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone.
What is the SMILES notation for [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone?
The canonical SMILES for [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone is CN(Cc1ccccc1)Cc1ccc(C(=O)c2ccc(OCCCCl)cc2)cc1.
What is the InChIKey of [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone?
The InChIKey is HKQMPDFHGKGULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO2/c1-27(18-20-6-3-2-4-7-20)19-21-8-10-22(11-9-21)25(28)23-12-14-24(15-13-23)29-17-5-16-26/h2-4,6-15H,5,16-19H2,1H3.
What are the key properties of [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone?
[4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone has a molecular weight of 407.94 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[benzyl(methyl)amino]methyl]phenyl]-[4-(3-chloropropoxy)phenyl]methanone is sourced from PubChem (CID 53231147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).