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

C20H26N2O2 — CID 59027099

IUPAC4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide
SMILESCC(C)CCNCc1cccc(OCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C20H26N2O2/c1-15(2)10-11-22-13-17-4-3-5-19(12-17)24-14-16-6-8-18(9-7-16)20(21)23/h3-9,12,15,22H,10-11,13-14H2,1-2H3,(H2,21,23)
InChIKeyMIVLWGYVASIBGK-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.50
Rot. Bonds9

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

4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide (PubChem CID 59027099) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide.

Molecular Properties

Compound Name4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide
PubChem CID59027099
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide
SMILESCC(C)CCNCc1cccc(OCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C20H26N2O2/c1-15(2)10-11-22-13-17-4-3-5-19(12-17)24-14-16-6-8-18(9-7-16)20(21)23/h3-9,12,15,22H,10-11,13-14H2,1-2H3,(H2,21,23)
InChIKeyMIVLWGYVASIBGK-UHFFFAOYSA-N
XLogP3.50
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.50
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-[(3-phenylmethoxyphenyl)methylamino]butan-2-ol
CID 111336616
4-[2-chloro-4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730026
4-[[5-[(3-methylbutylamino)methyl]-2-pyridinyl]oxy]benzamide
CID 59730124
3-[4-[(3-methylbutylamino)methyl]phenyl]benzamide
CID 25213074
4-[[[3-(3-cyanopropoxy)phenyl]methylamino]methyl]benzamide
CID 119108793
(2S)-2-[(3-phenylmethoxyphenyl)methylamino]propanamide
CID 10708191
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
(2R)-2-[(3-phenylmethoxyphenyl)methylamino]propanoic acid
CID 95003342
3-bromo-4-[4-[(3-methylbutylamino)methyl]phenoxy]benzamide
CID 59730206
methyl 4-[[3-(methylaminomethyl)phenoxy]methyl]benzoate
CID 60883533
3-[[(3-hydroxy-4-methylpentyl)amino]methyl]benzamide
CID 111468183
1-N-[(2S,3R)-3-hydroxy-4-(3-methylbutylamino)-1-(3-phenylmethoxyphenyl)butan-2-yl]-3-N,3-N-dipropylbenzene-1,3,5-tricarboxamide
CID 68610193

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide?
The IUPAC name of 4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide (CID 59027099) is 4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide.
What is the SMILES notation for 4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide?
The canonical SMILES for 4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide is CC(C)CCNCc1cccc(OCc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide?
The InChIKey is MIVLWGYVASIBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-15(2)10-11-22-13-17-4-3-5-19(12-17)24-14-16-6-8-18(9-7-16)20(21)23/h3-9,12,15,22H,10-11,13-14H2,1-2H3,(H2,21,23).
What are the key properties of 4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide?
4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide has a molecular weight of 326.44 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-methylbutylamino)methyl]phenoxy]methyl]benzamide is sourced from PubChem (CID 59027099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).