tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate

C17H26BrNO3 — CID 175668643

IUPACtert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OCCCCCCBr)cc1
InChIInChI=1S/C17H26BrNO3/c1-17(2,3)22-16(20)19-14-8-10-15(11-9-14)21-13-7-5-4-6-12-18/h8-11H,4-7,12-13H2,1-3H3,(H,19,20)
InChIKeyBDLIMWAHZYKUFZ-UHFFFAOYSA-N
MW372.30 g/mol
LogP5.37
Rot. Bonds8

About tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate

tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate (PubChem CID 175668643) has the molecular formula C17H26BrNO3 and a molecular weight of 372.30 g/mol. Its IUPAC name is tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
PubChem CID175668643
Molecular FormulaC17H26BrNO3
Molecular Weight372.30 g/mol
Exact Mass371.11
IUPAC Nametert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(OCCCCCCBr)cc1
InChIInChI=1S/C17H26BrNO3/c1-17(2,3)22-16(20)19-14-8-10-15(11-9-14)21-13-7-5-4-6-12-18/h8-11H,4-7,12-13H2,1-3H3,(H,19,20)
InChIKeyBDLIMWAHZYKUFZ-UHFFFAOYSA-N
XLogP5.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.30
LogP ≤ 55.37
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

tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
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tert-butyl N-[4-[4-(6-bromohexanoylamino)phenyl]phenyl]carbamate
CID 176887538
tert-butyl N-[4-[2-(propylamino)ethoxy]phenyl]carbamate
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tert-butyl N-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]carbamate
CID 102416606
4-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenoxy]ethoxy]butanoic acid;sulfane
CID 175451215
tert-butyl N-[4-[2-(2-methylpropylamino)ethoxy]phenyl]carbamate
CID 107243419
tert-butyl N-[4-(2-methylprop-2-enoxy)phenyl]carbamate
CID 17097680
methyl 5-[4-(5-bromopentoxy)phenoxy]-2,2-dimethylpentanoate
CID 14349184
tert-butyl N-[4-[(3-oxocyclobutyl)methoxy]phenyl]carbamate
CID 170749117
tert-butyl N-[4-(2-phenoxyethylcarbamoyl)phenyl]carbamate
CID 27758271
tert-butyl N-[4-[2-(pentan-2-ylamino)ethoxy]phenyl]carbamate
CID 107243401

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate (CID 175668643) is tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(OCCCCCCBr)cc1.
What is the InChIKey of tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate?
The InChIKey is BDLIMWAHZYKUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO3/c1-17(2,3)22-16(20)19-14-8-10-15(11-9-14)21-13-7-5-4-6-12-18/h8-11H,4-7,12-13H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate?
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate has a molecular weight of 372.30 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate is sourced from PubChem (CID 175668643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).