[2-(3-bromopropyl)phenyl] N-tert-butylcarbamate

C14H20BrNO2 — CID 174427179

IUPAC[2-(3-bromopropyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccccc1CCCBr
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)16-13(17)18-12-9-5-4-7-11(12)8-6-10-15/h4-5,7,9H,6,8,10H2,1-3H3,(H,16,17)
InChIKeyKFOZIZLXHRYEDP-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.90
Rot. Bonds4

About [2-(3-bromopropyl)phenyl] N-tert-butylcarbamate

[2-(3-bromopropyl)phenyl] N-tert-butylcarbamate (PubChem CID 174427179) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is [2-(3-bromopropyl)phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[2-(3-bromopropyl)phenyl] N-tert-butylcarbamate
PubChem CID174427179
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name[2-(3-bromopropyl)phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1ccccc1CCCBr
InChIInChI=1S/C14H20BrNO2/c1-14(2,3)16-13(17)18-12-9-5-4-7-11(12)8-6-10-15/h4-5,7,9H,6,8,10H2,1-3H3,(H,16,17)
InChIKeyKFOZIZLXHRYEDP-UHFFFAOYSA-N
XLogP3.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(aminomethyl)phenyl] N-tert-butylcarbamate
CID 141322688
(2-dodecylphenyl) N-phenylcarbamate
CID 141284635
1-tert-butyl-3-[4-(2-methoxyphenyl)butyl]urea
CID 110661390
1-(3-bromopropyl)-2-ethoxybenzene
CID 18786539
(3-chloro-2-methylphenyl) N-tert-butylcarbamate
CID 174536414
1-(5-bromopentyl)-2-methoxybenzene
CID 18786551
(2-butylphenyl) (2-ethylphenyl) carbonate
CID 19107219
(2-pentylphenyl) hydrogen carbonate
CID 66866102
(2-cyclohexylphenyl) N-tert-butylcarbamate
CID 174539940
(2-butylphenyl) heptanoate
CID 174752074
(2-butylphenyl) 3-oxobutanoate
CID 118629065
(3-aminonaphthalen-2-yl) N-tert-butylcarbamate
CID 174570423

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromopropyl)phenyl] N-tert-butylcarbamate?
The IUPAC name of [2-(3-bromopropyl)phenyl] N-tert-butylcarbamate (CID 174427179) is [2-(3-bromopropyl)phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [2-(3-bromopropyl)phenyl] N-tert-butylcarbamate?
The canonical SMILES for [2-(3-bromopropyl)phenyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1ccccc1CCCBr.
What is the InChIKey of [2-(3-bromopropyl)phenyl] N-tert-butylcarbamate?
The InChIKey is KFOZIZLXHRYEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-14(2,3)16-13(17)18-12-9-5-4-7-11(12)8-6-10-15/h4-5,7,9H,6,8,10H2,1-3H3,(H,16,17).
What are the key properties of [2-(3-bromopropyl)phenyl] N-tert-butylcarbamate?
[2-(3-bromopropyl)phenyl] N-tert-butylcarbamate has a molecular weight of 314.22 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromopropyl)phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 174427179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).