3-[(dipropylamino)methyl]benzoyl chloride

C14H20ClNO — CID 54263377

IUPAC3-[(dipropylamino)methyl]benzoyl chloride
SMILESCCCN(CCC)Cc1cccc(C(=O)Cl)c1
InChIInChI=1S/C14H20ClNO/c1-3-8-16(9-4-2)11-12-6-5-7-13(10-12)14(15)17/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyRFBFYJJEHVFSKN-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.69
Rot. Bonds7

About 3-[(dipropylamino)methyl]benzoyl chloride

3-[(dipropylamino)methyl]benzoyl chloride (PubChem CID 54263377) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 3-[(dipropylamino)methyl]benzoyl chloride.

Molecular Properties

Compound Name3-[(dipropylamino)methyl]benzoyl chloride
PubChem CID54263377
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name3-[(dipropylamino)methyl]benzoyl chloride
SMILESCCCN(CCC)Cc1cccc(C(=O)Cl)c1
InChIInChI=1S/C14H20ClNO/c1-3-8-16(9-4-2)11-12-6-5-7-13(10-12)14(15)17/h5-7,10H,3-4,8-9,11H2,1-2H3
InChIKeyRFBFYJJEHVFSKN-UHFFFAOYSA-N
XLogP3.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(dipropylamino)methyl]benzamide
CID 82041313
1-[3-[(dipropylamino)methyl]phenyl]-2-hydroxyethanone
CID 22569822
4-[(dipropylamino)methyl]benzoyl chloride
CID 15662524
3-[[2-(ethylamino)ethyl-methylamino]methyl]benzoyl chloride
CID 141432040
3-[[2-piperidin-1-ylethyl(propyl)amino]methyl]benzoic acid
CID 122034203
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
2-[(3-carbamothioylphenyl)methyl-propylamino]-N-methylacetamide
CID 54984391
N'-hydroxy-3-[[2-hydroxyethyl(propyl)amino]methyl]benzenecarboximidamide
CID 61424625
N-[(3-bromophenyl)methyl]-N-propylpropan-1-amine
CID 60684600
2-[propyl-[(3-propylphenyl)methyl]amino]acetic acid
CID 122040180
3-(fluoromethyl)benzoyl chloride
CID 88536338
3-(diethylaminomethyl)benzohydrazide
CID 63571195

Frequently Asked Questions

What is the IUPAC name of 3-[(dipropylamino)methyl]benzoyl chloride?
The IUPAC name of 3-[(dipropylamino)methyl]benzoyl chloride (CID 54263377) is 3-[(dipropylamino)methyl]benzoyl chloride.
What is the SMILES notation for 3-[(dipropylamino)methyl]benzoyl chloride?
The canonical SMILES for 3-[(dipropylamino)methyl]benzoyl chloride is CCCN(CCC)Cc1cccc(C(=O)Cl)c1.
What is the InChIKey of 3-[(dipropylamino)methyl]benzoyl chloride?
The InChIKey is RFBFYJJEHVFSKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-3-8-16(9-4-2)11-12-6-5-7-13(10-12)14(15)17/h5-7,10H,3-4,8-9,11H2,1-2H3.
What are the key properties of 3-[(dipropylamino)methyl]benzoyl chloride?
3-[(dipropylamino)methyl]benzoyl chloride has a molecular weight of 253.77 g/mol, XLogP of 3.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dipropylamino)methyl]benzoyl chloride is sourced from PubChem (CID 54263377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).