butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide

C20H35NO2 — CID 91095688

IUPACbutan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide
SMILESCCC(C)OCNC(=O)C(C)CC.CCC(C)c1ccccc1
InChIInChI=1S/C10H21NO2.C10H14/c1-5-8(3)10(12)11-7-13-9(4)6-2;1-3-9(2)10-7-5-4-6-8-10/h8-9H,5-7H2,1-4H3,(H,11,12);4-9H,3H2,1-2H3
InChIKeyCLQWCJQKRZGTRO-UHFFFAOYSA-N
MW321.50 g/mol
LogP5.12
Rot. Bonds8

About butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide

butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide (PubChem CID 91095688) has the molecular formula C20H35NO2 and a molecular weight of 321.50 g/mol. Its IUPAC name is butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide.

Molecular Properties

Compound Namebutan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide
PubChem CID91095688
Molecular FormulaC20H35NO2
Molecular Weight321.50 g/mol
Exact Mass321.27
IUPAC Namebutan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide
SMILESCCC(C)OCNC(=O)C(C)CC.CCC(C)c1ccccc1
InChIInChI=1S/C10H21NO2.C10H14/c1-5-8(3)10(12)11-7-13-9(4)6-2;1-3-9(2)10-7-5-4-6-8-10/h8-9H,5-7H2,1-4H3,(H,11,12);4-9H,3H2,1-2H3
InChIKeyCLQWCJQKRZGTRO-UHFFFAOYSA-N
XLogP5.12
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.50
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

butan-2-ylbenzene;2-(2-methylbutanoylamino)ethyl-tris(pent-4-enyl)azanium
CID 90916777
(2S)-2-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 16753350
(2S)-N-[4-[(2R)-butan-2-yl]phenyl]-2-phenylbutanamide
CID 7029038
(2S,3S)-2-amino-3-methyl-N-(2-phenylpropyl)pentanamide
CID 61251907
(2S)-2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 104897241
2-amino-N-(4-butan-2-ylphenyl)-2-phenylacetamide
CID 43702131
butan-2-ylbenzene;1,4-di(butan-2-yl)benzene;hydron;methanesulfonate
CID 162215366
(2R)-2-methyl-N-(3-phenylpropyl)butanamide
CID 94018072
2-butan-2-yloxy-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
CID 110001669
(2S)-2-amino-N-(2-phenylpropyl)butanamide;hydrochloride
CID 119270188
trisodium;tris(butan-2-ylbenzene);tris(butyl 2-methylbutanoate);N-(2-hydroxyethyl)-2-methylbutanamide;tris(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate)
CID 158707566
2-methyl-N-[5-(2-phenylpropyl)-1,3,4-thiadiazol-2-yl]butanamide
CID 17320712

Frequently Asked Questions

What is the IUPAC name of butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide?
The IUPAC name of butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide (CID 91095688) is butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide.
What is the SMILES notation for butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide?
The canonical SMILES for butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide is CCC(C)OCNC(=O)C(C)CC.CCC(C)c1ccccc1.
What is the InChIKey of butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide?
The InChIKey is CLQWCJQKRZGTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2.C10H14/c1-5-8(3)10(12)11-7-13-9(4)6-2;1-3-9(2)10-7-5-4-6-8-10/h8-9H,5-7H2,1-4H3,(H,11,12);4-9H,3H2,1-2H3.
What are the key properties of butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide?
butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide has a molecular weight of 321.50 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylbenzene;N-(butan-2-yloxymethyl)-2-methylbutanamide is sourced from PubChem (CID 91095688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).