3-[[2-(tert-butylamino)ethylamino]methyl]benzamide

C14H23N3O — CID 107444865

IUPAC3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
SMILESCC(C)(C)NCCNCc1cccc(C(N)=O)c1
InChIInChI=1S/C14H23N3O/c1-14(2,3)17-8-7-16-10-11-5-4-6-12(9-11)13(15)18/h4-6,9,16-17H,7-8,10H2,1-3H3,(H2,15,18)
InChIKeyNFLBWKWGPULYRY-UHFFFAOYSA-N
MW249.36 g/mol
LogP1.26
Rot. Bonds6

About 3-[[2-(tert-butylamino)ethylamino]methyl]benzamide

3-[[2-(tert-butylamino)ethylamino]methyl]benzamide (PubChem CID 107444865) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is 3-[[2-(tert-butylamino)ethylamino]methyl]benzamide.

Molecular Properties

Compound Name3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
PubChem CID107444865
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC Name3-[[2-(tert-butylamino)ethylamino]methyl]benzamide
SMILESCC(C)(C)NCCNCc1cccc(C(N)=O)c1
InChIInChI=1S/C14H23N3O/c1-14(2,3)17-8-7-16-10-11-5-4-6-12(9-11)13(15)18/h4-6,9,16-17H,7-8,10H2,1-3H3,(H2,15,18)
InChIKeyNFLBWKWGPULYRY-UHFFFAOYSA-N
XLogP1.26
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-carbamoylphenyl)methylamino]propanoic acid
CID 43466251
3-[[(1-amino-2-methyl-1-oxopropan-2-yl)amino]methyl]benzamide
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3-[[3-(dimethylamino)propylamino]methyl]benzamide
CID 28583702
3-[(4,4,4-trifluorobutylamino)methyl]benzamide
CID 79039829
3-[(3-methylsulfanylpropylamino)methyl]benzamide
CID 43426792
3-[[(3-hydroxy-4-methylpentyl)amino]methyl]benzamide
CID 111468183
tert-butyl 2-[(3-carbamoylphenyl)methylamino]acetate
CID 81463312
3-[[2-[ethyl(methyl)amino]ethylamino]methyl]benzamide
CID 55139292
tert-butyl N-[1-[(3-carbamoylphenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 103740263
3-[[2-(4-methoxyphenyl)ethylamino]methyl]benzamide
CID 28574208
3-[[2-(4-methylpiperazin-1-yl)ethylamino]methyl]benzamide
CID 63031426
3-[(4-tert-butylanilino)methyl]benzamide
CID 28572040

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(tert-butylamino)ethylamino]methyl]benzamide?
The IUPAC name of 3-[[2-(tert-butylamino)ethylamino]methyl]benzamide (CID 107444865) is 3-[[2-(tert-butylamino)ethylamino]methyl]benzamide.
What is the SMILES notation for 3-[[2-(tert-butylamino)ethylamino]methyl]benzamide?
The canonical SMILES for 3-[[2-(tert-butylamino)ethylamino]methyl]benzamide is CC(C)(C)NCCNCc1cccc(C(N)=O)c1.
What is the InChIKey of 3-[[2-(tert-butylamino)ethylamino]methyl]benzamide?
The InChIKey is NFLBWKWGPULYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-14(2,3)17-8-7-16-10-11-5-4-6-12(9-11)13(15)18/h4-6,9,16-17H,7-8,10H2,1-3H3,(H2,15,18).
What are the key properties of 3-[[2-(tert-butylamino)ethylamino]methyl]benzamide?
3-[[2-(tert-butylamino)ethylamino]methyl]benzamide has a molecular weight of 249.36 g/mol, XLogP of 1.26, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(tert-butylamino)ethylamino]methyl]benzamide is sourced from PubChem (CID 107444865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).