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

C13H19ClN2O — CID 102663787

IUPAC3-chloro-4-[(pentylamino)methyl]benzamide
SMILESCCCCCNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-2-3-4-7-16-9-11-6-5-10(13(15)17)8-12(11)14/h5-6,8,16H,2-4,7,9H2,1H3,(H2,15,17)
InChIKeyRRCUDIRPQAIHOX-UHFFFAOYSA-N
MW254.76 g/mol
LogP2.72
Rot. Bonds7

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

3-chloro-4-[(pentylamino)methyl]benzamide (PubChem CID 102663787) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 3-chloro-4-[(pentylamino)methyl]benzamide.

Molecular Properties

Compound Name3-chloro-4-[(pentylamino)methyl]benzamide
PubChem CID102663787
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name3-chloro-4-[(pentylamino)methyl]benzamide
SMILESCCCCCNCc1ccc(C(N)=O)cc1Cl
InChIInChI=1S/C13H19ClN2O/c1-2-3-4-7-16-9-11-6-5-10(13(15)17)8-12(11)14/h5-6,8,16H,2-4,7,9H2,1H3,(H2,15,17)
InChIKeyRRCUDIRPQAIHOX-UHFFFAOYSA-N
XLogP2.72
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-[(3-propoxypropylamino)methyl]benzamide
CID 102664947
3-chloro-4-[(3-methylsulfinylpropylamino)methyl]benzamide
CID 102665106
3-chloro-4-[(3-hydroxybutylamino)methyl]benzamide
CID 102664624
4-[(but-3-ynylamino)methyl]-3-chlorobenzamide
CID 102664571
N-[(2,4-dichlorophenyl)methyl]heptan-1-amine;oxalic acid
CID 163328902
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
3-chloro-4-[[(5-ethylthiophen-2-yl)methylamino]methyl]benzamide
CID 106010810
N-[(2,4-dichlorophenyl)methyl]octadecan-1-amine
CID 20562206
N-[(2,4-dichlorophenyl)methyl]decan-1-amine
CID 20562210
4-chloro-3-(pentylamino)benzamide
CID 43679378
3-chloro-4-[[2-(2-methylpropoxy)ethylamino]methyl]benzamide
CID 102665152
4-[(2-bromoprop-2-enylamino)methyl]-3-chlorobenzamide
CID 102665063

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(pentylamino)methyl]benzamide?
The IUPAC name of 3-chloro-4-[(pentylamino)methyl]benzamide (CID 102663787) is 3-chloro-4-[(pentylamino)methyl]benzamide.
What is the SMILES notation for 3-chloro-4-[(pentylamino)methyl]benzamide?
The canonical SMILES for 3-chloro-4-[(pentylamino)methyl]benzamide is CCCCCNCc1ccc(C(N)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-[(pentylamino)methyl]benzamide?
The InChIKey is RRCUDIRPQAIHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-2-3-4-7-16-9-11-6-5-10(13(15)17)8-12(11)14/h5-6,8,16H,2-4,7,9H2,1H3,(H2,15,17).
What are the key properties of 3-chloro-4-[(pentylamino)methyl]benzamide?
3-chloro-4-[(pentylamino)methyl]benzamide has a molecular weight of 254.76 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(pentylamino)methyl]benzamide is sourced from PubChem (CID 102663787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).