3-chloro-4-[(3-propoxypropylamino)methyl]benzamide

C14H21ClN2O2 — CID 102664947

IUPAC3-chloro-4-[(3-propoxypropylamino)methyl]benzamide
SMILESCCCOCCCNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-2-7-19-8-3-6-17-10-12-5-4-11(14(16)18)9-13(12)15/h4-5,9,17H,2-3,6-8,10H2,1H3,(H2,16,18)
InChIKeyDJQNLFFAKVKYMR-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.35
Rot. Bonds9

About 3-chloro-4-[(3-propoxypropylamino)methyl]benzamide

3-chloro-4-[(3-propoxypropylamino)methyl]benzamide (PubChem CID 102664947) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 3-chloro-4-[(3-propoxypropylamino)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(3-propoxypropylamino)methyl]benzamide
PubChem CID102664947
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name3-chloro-4-[(3-propoxypropylamino)methyl]benzamide
SMILESCCCOCCCNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C14H21ClN2O2/c1-2-7-19-8-3-6-17-10-12-5-4-11(14(16)18)9-13(12)15/h4-5,9,17H,2-3,6-8,10H2,1H3,(H2,16,18)
InChIKeyDJQNLFFAKVKYMR-UHFFFAOYSA-N
XLogP2.35
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(pentylamino)methyl]benzamide
CID 102663787
3-chloro-4-[[2-(2-methylpropoxy)ethylamino]methyl]benzamide
CID 102665152
3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
CID 102665106
3-chloro-4-[(2-methoxyethoxyamino)methyl]benzamide
CID 102664929
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
4-fluoro-3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 106309827
3-chloro-4-[[[3-(2-methoxyethylamino)-3-oxopropyl]amino]methyl]benzamide
CID 102665027
4-[(but-3-ynylamino)methyl]-3-chlorobenzamide
CID 102664571
3-chloro-4-[[(2-methoxy-2-methylpropyl)amino]methyl]benzamide
CID 102665048
3-chloro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzamide
CID 106133041
3-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzamide
CID 106010810
4-(3-aminopropoxymethyl)-3-chlorobenzamide
CID 102668854

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-propoxypropylamino)methyl]benzamide?
The IUPAC name of 3-chloro-4-[(3-propoxypropylamino)methyl]benzamide (CID 102664947) is 3-chloro-4-[(3-propoxypropylamino)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(3-propoxypropylamino)methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(3-propoxypropylamino)methyl]benzamide is CCCOCCCNCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(3-propoxypropylamino)methyl]benzamide?
The InChIKey is DJQNLFFAKVKYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-2-7-19-8-3-6-17-10-12-5-4-11(14(16)18)9-13(12)15/h4-5,9,17H,2-3,6-8,10H2,1H3,(H2,16,18).
What are the key properties of 3-chloro-4-[(3-propoxypropylamino)methyl]benzamide?
3-chloro-4-[(3-propoxypropylamino)methyl]benzamide has a molecular weight of 284.79 g/mol, XLogP of 2.35, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-propoxypropylamino)methyl]benzamide is sourced from PubChem (CID 102664947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).