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

C17H19ClN2O — CID 43697953

IUPAC3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
SMILESCN(C)Cc1cccc(NC(=O)c2cccc(CCl)c2)c1
InChIInChI=1S/C17H19ClN2O/c1-20(2)12-14-6-4-8-16(10-14)19-17(21)15-7-3-5-13(9-15)11-18/h3-10H,11-12H2,1-2H3,(H,19,21)
InChIKeyKBNLKARAVNNIEY-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.74
Rot. Bonds5

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

3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide (PubChem CID 43697953) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
PubChem CID43697953
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide
SMILESCN(C)Cc1cccc(NC(=O)c2cccc(CCl)c2)c1
InChIInChI=1S/C17H19ClN2O/c1-20(2)12-14-6-4-8-16(10-14)19-17(21)15-7-3-5-13(9-15)11-18/h3-10H,11-12H2,1-2H3,(H,19,21)
InChIKeyKBNLKARAVNNIEY-UHFFFAOYSA-N
XLogP3.74
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
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

N-(3-acetylphenyl)-3-(chloromethyl)benzamide
CID 43346840
4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoic acid
CID 54173782
methyl 3-[[3-(chloromethyl)benzoyl]amino]benzoate
CID 43346811
N-[3-(chloromethyl)phenyl]-4-(dimethylamino)benzamide
CID 114293242
N-(4-aminophenyl)-3-[(dimethylamino)methyl]benzamide
CID 84613744
methyl 4-[[3-[(dimethylamino)methyl]phenyl]carbamoyl]benzoate
CID 54326665
N-[3-[(dimethylamino)methyl]phenyl]-1-methyl-2-oxopyridine-4-carboxamide
CID 86932107
3,4-dichloro-N-[3-(chloromethyl)phenyl]benzamide
CID 114293273
4-chloro-N-[3-(chloromethyl)phenyl]-3-methylbenzamide
CID 113397345
3-(chloromethyl)-N-(4-hydroxyphenyl)benzamide
CID 43477757
3-bromo-N-[3-[(dimethylamino)methyl]phenyl]-5-methylbenzamide
CID 104852189
N-[3-[(dimethylamino)methyl]phenyl]-5-hydroxypyridine-3-carboxamide
CID 63860097

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide?
The IUPAC name of 3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide (CID 43697953) is 3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide.
What is the SMILES notation for 3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide?
The canonical SMILES for 3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide is CN(C)Cc1cccc(NC(=O)c2cccc(CCl)c2)c1.
What is the InChIKey of 3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide?
The InChIKey is KBNLKARAVNNIEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c1-20(2)12-14-6-4-8-16(10-14)19-17(21)15-7-3-5-13(9-15)11-18/h3-10H,11-12H2,1-2H3,(H,19,21).
What are the key properties of 3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide?
3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide has a molecular weight of 302.81 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-[3-[(dimethylamino)methyl]phenyl]benzamide is sourced from PubChem (CID 43697953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).