4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide

C19H23ClN2O2 — CID 59730026

IUPAC4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide
SMILESCC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cc2)c(Cl)c1
InChIInChI=1S/C19H23ClN2O2/c1-13(2)9-10-22-12-14-3-8-18(17(20)11-14)24-16-6-4-15(5-7-16)19(21)23/h3-8,11,13,22H,9-10,12H2,1-2H3,(H2,21,23)
InChIKeyLJISTJAJCXXDJO-UHFFFAOYSA-N
MW346.86 g/mol
LogP4.37
Rot. Bonds8

About 4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide

4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide (PubChem CID 59730026) has the molecular formula C19H23ClN2O2 and a molecular weight of 346.86 g/mol. Its IUPAC name is 4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide.

Molecular Properties

Compound Name4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide
PubChem CID59730026
Molecular FormulaC19H23ClN2O2
Molecular Weight346.86 g/mol
Exact Mass346.14
IUPAC Name4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide
SMILESCC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cc2)c(Cl)c1
InChIInChI=1S/C19H23ClN2O2/c1-13(2)9-10-22-12-14-3-8-18(17(20)11-14)24-16-6-4-15(5-7-16)19(21)23/h3-8,11,13,22H,9-10,12H2,1-2H3,(H2,21,23)
InChIKeyLJISTJAJCXXDJO-UHFFFAOYSA-N
XLogP4.37
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.86
LogP ≤ 54.37
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

4-[2-chloro-4-(ethylaminomethyl)phenoxy]benzamide
CID 81152006
3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730206
4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 59730124
4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide
CID 59027099
3-fluoro-N-methyl-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 70876564
ethanol;methane;bis(6-[4-[(3-methylbutylamino)methyl]phenoxy]pyridine-3-carboxamide);hydrochloride
CID 161325943
N-[[3-chloro-4-(4-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 81145340
4-[2-chloro-4-(1-hydroxyethyl)phenoxy]benzamide
CID 62911692
N-[(3,4-dichlorophenyl)methyl]-3-methylbutan-1-amine
CID 17206875
3-methoxy-4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 142891069
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
4-[4-(anilinomethyl)phenoxy]-3-chlorobenzamide
CID 174444931

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide?
The IUPAC name of 4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide (CID 59730026) is 4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide.
What is the SMILES notation for 4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide?
The canonical SMILES for 4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide is CC(C)CCNCc1ccc(Oc2ccc(C(N)=O)cc2)c(Cl)c1.
What is the InChIKey of 4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide?
The InChIKey is LJISTJAJCXXDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2/c1-13(2)9-10-22-12-14-3-8-18(17(20)11-14)24-16-6-4-15(5-7-16)19(21)23/h3-8,11,13,22H,9-10,12H2,1-2H3,(H2,21,23).
What are the key properties of 4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide?
4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide has a molecular weight of 346.86 g/mol, XLogP of 4.37, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide is sourced from PubChem (CID 59730026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).