4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide

C16H27N3O — CID 103640064

IUPAC4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide
SMILESCCC(C)N(C)CCNCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C16H27N3O/c1-5-13(2)19(4)11-10-18-12-14-6-8-15(9-7-14)16(20)17-3/h6-9,13,18H,5,10-12H2,1-4H3,(H,17,20)
InChIKeyCAKDQZAAEJZGFY-UHFFFAOYSA-N
MW277.41 g/mol
LogP1.87
Rot. Bonds8

About 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide

4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide (PubChem CID 103640064) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide
PubChem CID103640064
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide
SMILESCCC(C)N(C)CCNCc1ccc(C(=O)NC)cc1
InChIInChI=1S/C16H27N3O/c1-5-13(2)19(4)11-10-18-12-14-6-8-15(9-7-14)16(20)17-3/h6-9,13,18H,5,10-12H2,1-4H3,(H,17,20)
InChIKeyCAKDQZAAEJZGFY-UHFFFAOYSA-N
XLogP1.87
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 51.87
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-[butan-2-yl(methyl)amino]ethylamino]methyl]phenol
CID 113357824
4-[[2-[cyclopropyl(methyl)amino]ethylamino]methyl]-N-methylbenzamide
CID 55141226
4-[(heptylamino)methyl]-N-methylbenzamide
CID 43114052
4-[(2-methoxyethylamino)methyl]-N-methylbenzamide
CID 60732716
4-[[[2-[ethyl(methyl)amino]-2-oxoethyl]amino]methyl]-N-methylbenzamide
CID 104923328
4-[[butan-2-yl(methyl)amino]methyl]benzohydrazide
CID 63573814
[4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]phenyl]methanol
CID 113365785
2-methyl-3-[[4-(methylcarbamoyl)phenyl]methylamino]-3-oxopropanoic acid
CID 114898130
4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-N-methylbenzamide
CID 115626105
4-[[(4-hydroxy-2,2-dimethylpentyl)amino]methyl]-N-methylbenzamide
CID 111467882
4-[[[(2S)-1-ethylsulfanylpropan-2-yl]-methylamino]methyl]-N-methylbenzamide
CID 95904145
N-[2-[[(2S)-butan-2-yl]-methylamino]ethyl]-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 95167728

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide (CID 103640064) is 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide is CCC(C)N(C)CCNCc1ccc(C(=O)NC)cc1.
What is the InChIKey of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide?
The InChIKey is CAKDQZAAEJZGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-13(2)19(4)11-10-18-12-14-6-8-15(9-7-14)16(20)17-3/h6-9,13,18H,5,10-12H2,1-4H3,(H,17,20).
What are the key properties of 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide?
4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide has a molecular weight of 277.41 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[butan-2-yl(methyl)amino]ethylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 103640064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).