tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate

C14H20BrNO3 — CID 68922177

IUPACtert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-14(2,3)19-13(17)16-8-5-9-18-12-7-4-6-11(15)10-12/h4,6-7,10H,5,8-9H2,1-3H3,(H,16,17)
InChIKeySKXNOTWOTBKMAJ-UHFFFAOYSA-N
MW330.22 g/mol
LogP3.74
Rot. Bonds5

About tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate

tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate (PubChem CID 68922177) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
PubChem CID68922177
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Nametert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCOc1cccc(Br)c1
InChIInChI=1S/C14H20BrNO3/c1-14(2,3)19-13(17)16-8-5-9-18-12-7-4-6-11(15)10-12/h4,6-7,10H,5,8-9H2,1-3H3,(H,16,17)
InChIKeySKXNOTWOTBKMAJ-UHFFFAOYSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenoxy)ethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734567
tert-butyl N-[2-(3-tert-butylphenoxy)ethyl]carbamate
CID 113100474
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
2-[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]acetic acid
CID 164513589
tert-butyl N-[2-(3-bromo-5-iodophenoxy)ethyl]carbamate
CID 175686769
tert-butyl N-[2-(3-nitrophenoxy)ethyl]carbamate
CID 21077618
1-[2-(3-bromophenoxy)ethyl]-3-propylurea
CID 47130861
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[3-(3-benzylsulfanylphenoxy)propyl]carbamate
CID 175833419
1-bromo-3-methoxybenzene;tert-butyl N-[2-[(E)-2-hydroxyprop-1-enoxy]ethyl]carbamate
CID 177204963
tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
CID 122667217

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate (CID 68922177) is tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate is CC(C)(C)OC(=O)NCCCOc1cccc(Br)c1.
What is the InChIKey of tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate?
The InChIKey is SKXNOTWOTBKMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-14(2,3)19-13(17)16-8-5-9-18-12-7-4-6-11(15)10-12/h4,6-7,10H,5,8-9H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate?
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate has a molecular weight of 330.22 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate is sourced from PubChem (CID 68922177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).