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

C19H22BrClN2O2 — CID 114076676

IUPACtert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNCc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C19H22BrClN2O2/c1-19(2,3)25-18(24)23-15-7-4-13(5-8-15)11-22-12-14-6-9-16(20)17(21)10-14/h4-10,22H,11-12H2,1-3H3,(H,23,24)
InChIKeyJYVXWEZRYVGTNS-UHFFFAOYSA-N
MW425.75 g/mol
LogP5.74
Rot. Bonds5

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

tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate (PubChem CID 114076676) has the molecular formula C19H22BrClN2O2 and a molecular weight of 425.75 g/mol. Its IUPAC name is tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate
PubChem CID114076676
Molecular FormulaC19H22BrClN2O2
Molecular Weight425.75 g/mol
Exact Mass424.06
IUPAC Nametert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(CNCc2ccc(Br)c(Cl)c2)cc1
InChIInChI=1S/C19H22BrClN2O2/c1-19(2,3)25-18(24)23-15-7-4-13(5-8-15)11-22-12-14-6-9-16(20)17(21)10-14/h4-10,22H,11-12H2,1-3H3,(H,23,24)
InChIKeyJYVXWEZRYVGTNS-UHFFFAOYSA-N
XLogP5.74
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.75
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methylamino]methyl]-1H-pyrrole-3-carboxylic acid
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methyl 4-[(4-bromo-3-chloroanilino)methyl]benzoate
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tert-butyl N-[1-[(3,4-dibromophenyl)methylamino]-2-methylpropan-2-yl]carbamate
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tert-butyl N-[4-[[(3-bromobenzoyl)amino]methyl]phenyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate (CID 114076676) is tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(CNCc2ccc(Br)c(Cl)c2)cc1.
What is the InChIKey of tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate?
The InChIKey is JYVXWEZRYVGTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClN2O2/c1-19(2,3)25-18(24)23-15-7-4-13(5-8-15)11-22-12-14-6-9-16(20)17(21)10-14/h4-10,22H,11-12H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate?
tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate has a molecular weight of 425.75 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 114076676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).