[3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate

C17H26BrNO3 — CID 151595726

IUPAC[3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate
SMILESCC(c1ccc(OCCCCCBr)cc1)C(C)(C)OC(N)=O
InChIInChI=1S/C17H26BrNO3/c1-13(17(2,3)22-16(19)20)14-7-9-15(10-8-14)21-12-6-4-5-11-18/h7-10,13H,4-6,11-12H2,1-3H3,(H2,19,20)
InChIKeyQJKVDJIFOAXNJY-UHFFFAOYSA-N
MW372.30 g/mol
LogP4.61
Rot. Bonds9

About [3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate

[3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate (PubChem CID 151595726) has the molecular formula C17H26BrNO3 and a molecular weight of 372.30 g/mol. Its IUPAC name is [3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate
PubChem CID151595726
Molecular FormulaC17H26BrNO3
Molecular Weight372.30 g/mol
Exact Mass371.11
IUPAC Name[3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate
SMILESCC(c1ccc(OCCCCCBr)cc1)C(C)(C)OC(N)=O
InChIInChI=1S/C17H26BrNO3/c1-13(17(2,3)22-16(19)20)14-7-9-15(10-8-14)21-12-6-4-5-11-18/h7-10,13H,4-6,11-12H2,1-3H3,(H2,19,20)
InChIKeyQJKVDJIFOAXNJY-UHFFFAOYSA-N
XLogP4.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.30
LogP ≤ 54.61
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

[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 175277508
6-[4-(5-bromopentoxy)phenoxy]-2,2-dimethyl-N-propan-2-ylhexanamide
CID 14327271
1-(5-bromopentoxy)-4-tert-butylbenzene
CID 5186697
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184
1-(4-dodecoxyphenyl)ethyl carbamate
CID 67909765
1-[4-(4-bromobutoxy)phenyl]-1-phenylpropan-2-one
CID 174695302
4-[10-[10-(10-bromodecoxy)decoxy]decoxy]benzoic acid
CID 86092221
tert-butyl 6-[2-[2-[6-[4-[(1R)-1-aminoethyl]phenoxy]hexoxy]ethoxy]ethoxy]hexanoate
CID 167192994
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
ethyl 2-[4-(3-bromopropoxy)phenyl]-2-hydroxyacetate
CID 22459007
7-bromoheptyl 4-decoxybenzoate
CID 176548793

Frequently Asked Questions

What is the IUPAC name of [3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate?
The IUPAC name of [3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate (CID 151595726) is [3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate.
What is the SMILES notation for [3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate?
The canonical SMILES for [3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate is CC(c1ccc(OCCCCCBr)cc1)C(C)(C)OC(N)=O.
What is the InChIKey of [3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate?
The InChIKey is QJKVDJIFOAXNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO3/c1-13(17(2,3)22-16(19)20)14-7-9-15(10-8-14)21-12-6-4-5-11-18/h7-10,13H,4-6,11-12H2,1-3H3,(H2,19,20).
What are the key properties of [3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate?
[3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate has a molecular weight of 372.30 g/mol, XLogP of 4.61, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate is sourced from PubChem (CID 151595726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).