tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate

C15H23BrN2O3 — CID 171562251

IUPACtert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate
SMILESCCOCc1cc(CNNC(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C15H23BrN2O3/c1-5-20-10-12-8-11(6-7-13(12)16)9-17-18-14(19)21-15(2,3)4/h6-8,17H,5,9-10H2,1-4H3,(H,18,19)
InChIKeyGTSRZBXOKAZEKQ-UHFFFAOYSA-N
MW359.26 g/mol
LogP3.51
Rot. Bonds6

About tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate

tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate (PubChem CID 171562251) has the molecular formula C15H23BrN2O3 and a molecular weight of 359.26 g/mol. Its IUPAC name is tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate
PubChem CID171562251
Molecular FormulaC15H23BrN2O3
Molecular Weight359.26 g/mol
Exact Mass358.09
IUPAC Nametert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate
SMILESCCOCc1cc(CNNC(=O)OC(C)(C)C)ccc1Br
InChIInChI=1S/C15H23BrN2O3/c1-5-20-10-12-8-11(6-7-13(12)16)9-17-18-14(19)21-15(2,3)4/h6-8,17H,5,9-10H2,1-4H3,(H,18,19)
InChIKeyGTSRZBXOKAZEKQ-UHFFFAOYSA-N
XLogP3.51
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.26
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
CID 107237323
tert-butyl N-[(5-bromothiophen-3-yl)methylamino]carbamate
CID 107237228
tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate
CID 91520984
tert-butyl N-[(4,5-dibromothiophen-2-yl)methylamino]carbamate
CID 107237310
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
CID 107237065
methyl 2-[4-bromo-3-[(2-methylpropan-2-yl)oxymethyl]phenyl]acetate
CID 163292058
tert-butyl N-[1-[(3,4-dibromophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249883
tert-butyl N-[(3,5-dibromo-2-pyridinyl)methylamino]carbamate
CID 107237371
3-[3-(ethoxymethyl)-4-methoxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170881079
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate?
The IUPAC name of tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate (CID 171562251) is tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate?
The canonical SMILES for tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate is CCOCc1cc(CNNC(=O)OC(C)(C)C)ccc1Br.
What is the InChIKey of tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate?
The InChIKey is GTSRZBXOKAZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O3/c1-5-20-10-12-8-11(6-7-13(12)16)9-17-18-14(19)21-15(2,3)4/h6-8,17H,5,9-10H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate?
tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate has a molecular weight of 359.26 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate is sourced from PubChem (CID 171562251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).