[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate

C14H20BrNO3 — CID 175277508

IUPAC[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(OCCCBr)cc1)OC(N)=O
InChIInChI=1S/C14H20BrNO3/c1-14(2,19-13(16)17)10-11-4-6-12(7-5-11)18-9-3-8-15/h4-7H,3,8-10H2,1-2H3,(H2,16,17)
InChIKeyICVMMPLMOHNYBJ-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.27
Rot. Bonds7

About [1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate

[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate (PubChem CID 175277508) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is [1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate.

Molecular Properties

Compound Name[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate
PubChem CID175277508
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate
SMILESCC(C)(Cc1ccc(OCCCBr)cc1)OC(N)=O
InChIInChI=1S/C14H20BrNO3/c1-14(2,19-13(16)17)10-11-4-6-12(7-5-11)18-9-3-8-15/h4-7H,3,8-10H2,1-2H3,(H2,16,17)
InChIKeyICVMMPLMOHNYBJ-UHFFFAOYSA-N
XLogP3.27
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.27
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-iodophenyl)-2-methylpropan-2-yl] carbamate
CID 151461309
[1-[4-[(2-bromoacetyl)amino]phenyl]-2-methylpropan-2-yl] carbamate
CID 151464602
[3-[4-(5-bromopentoxy)phenyl]-2-methylbutan-2-yl] carbamate
CID 151595726
[2-methyl-1-(4-prop-2-ynylphenyl)propan-2-yl] carbamate
CID 150441455
[5-(4-formylphenoxy)-2-methylpentan-2-yl] carbamate
CID 175140614
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
[1-(4-bromophenyl)-2-methylpropan-2-yl] acetate
CID 154708023
[4-(4-bromophenyl)-2-methylbutan-2-yl] carbamate
CID 151939532
2-[4-(3-bromopropoxy)phenyl]acetaldehyde
CID 87720653
(4-nonoxyphenyl)methyl carbamate
CID 154021041
[1-[3-ethoxy-4-(4-nitrophenoxy)phenyl]-2-methylpropan-2-yl] carbamate
CID 68966893
[4-[4-(hydroxymethyl)phenyl]-2-methylbutan-2-yl] carbamate
CID 151194461

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate?
The IUPAC name of [1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate (CID 175277508) is [1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate.
What is the SMILES notation for [1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate?
The canonical SMILES for [1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate is CC(C)(Cc1ccc(OCCCBr)cc1)OC(N)=O.
What is the InChIKey of [1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate?
The InChIKey is ICVMMPLMOHNYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,19-13(16)17)10-11-4-6-12(7-5-11)18-9-3-8-15/h4-7H,3,8-10H2,1-2H3,(H2,16,17).
What are the key properties of [1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate?
[1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate has a molecular weight of 330.22 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(3-bromopropoxy)phenyl]-2-methylpropan-2-yl] carbamate is sourced from PubChem (CID 175277508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).