N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide

C16H17ClN2O — CID 114293242

IUPACN-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)Nc2cccc(CCl)c2)cc1
InChIInChI=1S/C16H17ClN2O/c1-19(2)15-8-6-13(7-9-15)16(20)18-14-5-3-4-12(10-14)11-17/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyUVHXDRMEKYKWSL-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.74
Rot. Bonds4

About N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide

N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide (PubChem CID 114293242) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide
PubChem CID114293242
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC NameN-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)Nc2cccc(CCl)c2)cc1
InChIInChI=1S/C16H17ClN2O/c1-19(2)15-8-6-13(7-9-15)16(20)18-14-5-3-4-12(10-14)11-17/h3-10H,11H2,1-2H3,(H,18,20)
InChIKeyUVHXDRMEKYKWSL-UHFFFAOYSA-N
XLogP3.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-[4-(dimethylamino)phenyl]benzamide
CID 43617033
4-bromo-N-[3-(chloromethyl)phenyl]benzamide
CID 113270932
4-(dimethylamino)-N-(3-hydroxyphenyl)benzamide
CID 28739881
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
CID 43697953
3,4-dichloro-N-[3-(chloromethyl)phenyl]benzamide
CID 114293273
4-chloro-N-[3-(chloromethyl)phenyl]-3-methylbenzamide
CID 113397345
N-[3-(chloromethyl)phenyl]-3,4-difluorobenzamide
CID 114293187
4-chloro-N-[3-(dimethylamino)phenyl]benzamide
CID 2310755
N-(3-acetylphenyl)-3-(chloromethyl)benzamide
CID 43346840
3-(dimethylamino)-N-[3-(hydroxymethyl)phenyl]benzamide
CID 60629966
1-N-[4-(dimethylamino)phenyl]-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109050069
4-chloro-N-[3-(chloromethyl)phenyl]-3-fluorobenzamide
CID 114025222

Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide (CID 114293242) is N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)Nc2cccc(CCl)c2)cc1.
What is the InChIKey of N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide?
The InChIKey is UVHXDRMEKYKWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-19(2)15-8-6-13(7-9-15)16(20)18-14-5-3-4-12(10-14)11-17/h3-10H,11H2,1-2H3,(H,18,20).
What are the key properties of N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide?
N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide has a molecular weight of 288.78 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 114293242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).