3-hexyl-5-methyl-N-propan-2-ylbenzamide

C17H27NO — CID 90950721

IUPAC3-hexyl-5-methyl-N-propan-2-ylbenzamide
SMILESCCCCCCc1cc(C)cc(C(=O)NC(C)C)c1
InChIInChI=1S/C17H27NO/c1-5-6-7-8-9-15-10-14(4)11-16(12-15)17(19)18-13(2)3/h10-13H,5-9H2,1-4H3,(H,18,19)
InChIKeyTWPFDUAYTIPVGK-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.26
Rot. Bonds7

About 3-hexyl-5-methyl-N-propan-2-ylbenzamide

3-hexyl-5-methyl-N-propan-2-ylbenzamide (PubChem CID 90950721) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-hexyl-5-methyl-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name3-hexyl-5-methyl-N-propan-2-ylbenzamide
PubChem CID90950721
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name3-hexyl-5-methyl-N-propan-2-ylbenzamide
SMILESCCCCCCc1cc(C)cc(C(=O)NC(C)C)c1
InChIInChI=1S/C17H27NO/c1-5-6-7-8-9-15-10-14(4)11-16(12-15)17(19)18-13(2)3/h10-13H,5-9H2,1-4H3,(H,18,19)
InChIKeyTWPFDUAYTIPVGK-UHFFFAOYSA-N
XLogP4.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
dimethyl 5-decylbenzene-1,3-dicarboxylate
CID 90349980
3,5-dihexylbenzoic acid
CID 141246135
3-methyl-5-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)phenyl]ethyl]-N-propan-2-ylbenzamide
CID 58145503
1-ethyl-3-methyl-5-pentylbenzene
CID 142401293
2-methyl-8-(3-methyl-5-propoxyphenyl)octan-3-one
CID 166461243
ethyl 2-[(3-bromo-5-methylbenzoyl)amino]propanoate
CID 104852542
4-(heptylamino)-N-propan-2-ylbenzamide
CID 60935201
3,4-dipentoxy-N-propan-2-ylbenzamide
CID 3575779
N-(1-aminohexan-2-yl)-3,5-dimethylbenzamide
CID 80697654
2-heptyl-1,3,5-trimethylbenzene
CID 91176517
2-hexadecyl-1,3,5-trimethylbenzene
CID 86119723

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-5-methyl-N-propan-2-ylbenzamide?
The IUPAC name of 3-hexyl-5-methyl-N-propan-2-ylbenzamide (CID 90950721) is 3-hexyl-5-methyl-N-propan-2-ylbenzamide.
What is the SMILES notation for 3-hexyl-5-methyl-N-propan-2-ylbenzamide?
The canonical SMILES for 3-hexyl-5-methyl-N-propan-2-ylbenzamide is CCCCCCc1cc(C)cc(C(=O)NC(C)C)c1.
What is the InChIKey of 3-hexyl-5-methyl-N-propan-2-ylbenzamide?
The InChIKey is TWPFDUAYTIPVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-5-6-7-8-9-15-10-14(4)11-16(12-15)17(19)18-13(2)3/h10-13H,5-9H2,1-4H3,(H,18,19).
What are the key properties of 3-hexyl-5-methyl-N-propan-2-ylbenzamide?
3-hexyl-5-methyl-N-propan-2-ylbenzamide has a molecular weight of 261.41 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-5-methyl-N-propan-2-ylbenzamide is sourced from PubChem (CID 90950721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).