methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate

C13H18BrNO3 — CID 171526752

IUPACmethyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate
SMILESCOC(=O)NCCOC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3/c1-13(2,10-4-6-11(14)7-5-10)18-9-8-15-12(16)17-3/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyINIJRNKVZKUJSU-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.06
Rot. Bonds5

About methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate

methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate (PubChem CID 171526752) has the molecular formula C13H18BrNO3 and a molecular weight of 316.20 g/mol. Its IUPAC name is methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate
PubChem CID171526752
Molecular FormulaC13H18BrNO3
Molecular Weight316.20 g/mol
Exact Mass315.05
IUPAC Namemethyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate
SMILESCOC(=O)NCCOC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C13H18BrNO3/c1-13(2,10-4-6-11(14)7-5-10)18-9-8-15-12(16)17-3/h4-7H,8-9H2,1-3H3,(H,15,16)
InChIKeyINIJRNKVZKUJSU-UHFFFAOYSA-N
XLogP3.06
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[2-[2-[2-[2-[(5-bromo-2-pyridinyl)amino]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 177054913
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-[3-[2-[[2-(4-bromophenyl)acetyl]amino]ethylamino]-3-oxopropyl]carbamate
CID 108919137
2-(4-bromophenyl)propan-2-yl N-tert-butylcarbamate
CID 174613985
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl (E)-4-(4-bromophenyl)-4-oxobut-2-enoate
CID 155540746
methyl N-[2-[2-[4-[4-(4-oxo-3,5,7,8-tetrahydrothiopyrano[4,3-d]pyrimidin-3-ium-2-yl)phenyl]phenyl]propan-2-yloxy]ethyl]carbamate
CID 177334064
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
methyl N-[(4-bromobenzoyl)amino]carbamate
CID 54790998
4-bromo-N-[2-(4-methoxyphenoxy)ethyl]benzamide
CID 2292601

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate (CID 171526752) is methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate is COC(=O)NCCOC(C)(C)c1ccc(Br)cc1.
What is the InChIKey of methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate?
The InChIKey is INIJRNKVZKUJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO3/c1-13(2,10-4-6-11(14)7-5-10)18-9-8-15-12(16)17-3/h4-7H,8-9H2,1-3H3,(H,15,16).
What are the key properties of methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate?
methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate has a molecular weight of 316.20 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-(4-bromophenyl)propan-2-yloxy]ethyl]carbamate is sourced from PubChem (CID 171526752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).