N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide

C16H26N2O2 — CID 81419217

IUPACN-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide
SMILESCCC(C)(CO)CNCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H26N2O2/c1-4-16(3,12-19)11-17-9-10-18-15(20)14-7-5-13(2)6-8-14/h5-8,17,19H,4,9-12H2,1-3H3,(H,18,20)
InChIKeyHHVRNDOXIWYFOG-UHFFFAOYSA-N
MW278.40 g/mol
LogP1.72
Rot. Bonds8

About N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide

N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide (PubChem CID 81419217) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide
PubChem CID81419217
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC NameN-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide
SMILESCCC(C)(CO)CNCCNC(=O)c1ccc(C)cc1
InChIInChI=1S/C16H26N2O2/c1-4-16(3,12-19)11-17-9-10-18-15(20)14-7-5-13(2)6-8-14/h5-8,17,19H,4,9-12H2,1-3H3,(H,18,20)
InChIKeyHHVRNDOXIWYFOG-UHFFFAOYSA-N
XLogP1.72
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.72
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

N-[2-[(2-hydroxy-2-methylbutyl)amino]ethyl]-4-methylbenzamide
CID 114492848
N-[2-[(2-ethyl-2-hydroxybutyl)amino]ethyl]-4-methylbenzamide
CID 114492846
2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoic acid
CID 104644042
methyl 2-hydroxy-2-methyl-3-[2-[(4-methylbenzoyl)amino]ethylamino]propanoate
CID 104644043
N-[2-(butylamino)ethyl]-4-methylbenzamide
CID 54880787
N-[2-[[2-(tert-butylamino)-2-oxoethyl]amino]ethyl]-4-methylbenzamide
CID 60966159
N-(2-hydroxy-2-methylbutyl)-4-methylbenzamide
CID 65109665
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
CID 159281863
N-(2-acetamidoethyl)-4-methylbenzamide
CID 4186573
4-methyl-N-[2-(methylamino)ethyl]benzamide
CID 59535801
3-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-1,1-dimethylurea
CID 83116818
N-[2-(2-ethylsulfanylethylamino)ethyl]-4-methylbenzamide
CID 104668564

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide?
The IUPAC name of N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide (CID 81419217) is N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide is CCC(C)(CO)CNCCNC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide?
The InChIKey is HHVRNDOXIWYFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-4-16(3,12-19)11-17-9-10-18-15(20)14-7-5-13(2)6-8-14/h5-8,17,19H,4,9-12H2,1-3H3,(H,18,20).
What are the key properties of N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide?
N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide has a molecular weight of 278.40 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-(hydroxymethyl)-2-methylbutyl]amino]ethyl]-4-methylbenzamide is sourced from PubChem (CID 81419217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).