6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide

C22H36BrNO3 — CID 14327271

IUPAC6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide
SMILESCC(C)NC(=O)C(C)(C)CCCCOc1ccc(OCCCCCBr)cc1
InChIInChI=1S/C22H36BrNO3/c1-18(2)24-21(25)22(3,4)14-6-9-17-27-20-12-10-19(11-13-20)26-16-8-5-7-15-23/h10-13,18H,5-9,14-17H2,1-4H3,(H,24,25)
InChIKeySKAZKPSWEQNXFL-UHFFFAOYSA-N
MW442.44 g/mol
LogP5.73
Rot. Bonds14

About 6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide

6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide (PubChem CID 14327271) has the molecular formula C22H36BrNO3 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide.

Molecular Properties

Compound Name6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide
PubChem CID14327271
Molecular FormulaC22H36BrNO3
Molecular Weight442.44 g/mol
Exact Mass441.19
IUPAC Name6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide
SMILESCC(C)NC(=O)C(C)(C)CCCCOc1ccc(OCCCCCBr)cc1
InChIInChI=1S/C22H36BrNO3/c1-18(2)24-21(25)22(3,4)14-6-9-17-27-20-12-10-19(11-13-20)26-16-8-5-7-15-23/h10-13,18H,5-9,14-17H2,1-4H3,(H,24,25)
InChIKeySKAZKPSWEQNXFL-UHFFFAOYSA-N
XLogP5.73
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
[3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate
CID 151595726
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
methyl 4-[4-(8-bromooctoxy)phenyl]benzoate
CID 21182253
6-(4-chlorophenoxy)-2,2-dimethylhexanoyl chloride
CID 10039793
(E)-4-[4-(8-bromooctoxy)phenyl]but-3-en-2-one
CID 118112272
6-(4-butan-2-ylphenoxy)-2,2-dimethylhexanoic acid
CID 107668766
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(20-bromoicosoxy)-4-methoxybenzene
CID 15444591
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191

Frequently Asked Questions

What is the IUPAC name of 6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide?
The IUPAC name of 6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide (CID 14327271) is 6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide.
What is the SMILES notation for 6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide?
The canonical SMILES for 6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide is CC(C)NC(=O)C(C)(C)CCCCOc1ccc(OCCCCCBr)cc1.
What is the InChIKey of 6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide?
The InChIKey is SKAZKPSWEQNXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36BrNO3/c1-18(2)24-21(25)22(3,4)14-6-9-17-27-20-12-10-19(11-13-20)26-16-8-5-7-15-23/h10-13,18H,5-9,14-17H2,1-4H3,(H,24,25).
What are the key properties of 6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide?
6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide has a molecular weight of 442.44 g/mol, XLogP of 5.73, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide is sourced from PubChem (CID 14327271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).