propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate

C22H29BrN2O2 — CID 67268375

IUPACpropyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(N(C)Cc2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C22H29BrN2O2/c1-6-13-27-21(26)24-20-12-11-18(14-19(20)23)25(5)15-16-7-9-17(10-8-16)22(2,3)4/h7-12,14H,6,13,15H2,1-5H3,(H,24,26)
InChIKeyYLYPVBMLXLRFPR-UHFFFAOYSA-N
MW433.39 g/mol
LogP6.34
Rot. Bonds6

About propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate

propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate (PubChem CID 67268375) has the molecular formula C22H29BrN2O2 and a molecular weight of 433.39 g/mol. Its IUPAC name is propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate.

Molecular Properties

Compound Namepropyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate
PubChem CID67268375
Molecular FormulaC22H29BrN2O2
Molecular Weight433.39 g/mol
Exact Mass432.14
IUPAC Namepropyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate
SMILESCCCOC(=O)Nc1ccc(N(C)Cc2ccc(C(C)(C)C)cc2)cc1Br
InChIInChI=1S/C22H29BrN2O2/c1-6-13-27-21(26)24-20-12-11-18(14-19(20)23)25(5)15-16-7-9-17(10-8-16)22(2,3)4/h7-12,14H,6,13,15H2,1-5H3,(H,24,26)
InChIKeyYLYPVBMLXLRFPR-UHFFFAOYSA-N
XLogP6.34
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.39
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl N-[2-bromo-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]carbamate
CID 67267168
propyl N-[4-[(4-fluorophenyl)methyl-methylamino]-2-methoxyphenyl]carbamate
CID 10247026
2-(propoxycarbonylamino)-5-propylbenzoic acid
CID 19845672
butyl N-(2,4-dibromophenyl)carbamate
CID 56698243
N-(2-bromo-4-tert-butylphenyl)-2-(4-propylphenoxy)acetamide
CID 53268422
propyl N-[4-[(4-fluorophenyl)methyl-prop-2-ynylamino]-2-(propoxycarbonylamino)phenyl]carbamate
CID 155560988
N-(2-bromo-4-butylphenyl)-3-(4-tert-butylphenyl)propanamide
CID 53267643
N-(2-bromo-4-tert-butylphenyl)-2-(4-propylphenoxy)propanamide
CID 53268285
4-[(4-aminophenyl)methyl-methylamino]-2-bromobenzamide
CID 107281144
[2-bromo-4-[(5-bromothiophen-2-yl)methyl-methylamino]phenyl]carbamic acid
CID 141096338
4-(2-bromo-4-tert-butylphenoxy)-N-(2-bromo-4-butylphenyl)butanamide
CID 53267642
propyl N-(3-bromophenyl)carbamate
CID 19165876

Frequently Asked Questions

What is the IUPAC name of propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate?
The IUPAC name of propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate (CID 67268375) is propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate.
What is the SMILES notation for propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate?
The canonical SMILES for propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate is CCCOC(=O)Nc1ccc(N(C)Cc2ccc(C(C)(C)C)cc2)cc1Br.
What is the InChIKey of propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate?
The InChIKey is YLYPVBMLXLRFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrN2O2/c1-6-13-27-21(26)24-20-12-11-18(14-19(20)23)25(5)15-16-7-9-17(10-8-16)22(2,3)4/h7-12,14H,6,13,15H2,1-5H3,(H,24,26).
What are the key properties of propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate?
propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate has a molecular weight of 433.39 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl N-[2-bromo-4-[(4-tert-butylphenyl)methyl-methylamino]phenyl]carbamate is sourced from PubChem (CID 67268375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).