tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate

C17H25BrN2O3 — CID 107243963

IUPACtert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNCc1ccc(O)c(Br)c1)C1CC1
InChIInChI=1S/C17H25BrN2O3/c1-17(2,3)23-16(22)20-14(12-5-6-12)10-19-9-11-4-7-15(21)13(18)8-11/h4,7-8,12,14,19,21H,5-6,9-10H2,1-3H3,(H,20,22)
InChIKeyVJVLXFZHMCXONR-UHFFFAOYSA-N
MW385.30 g/mol
LogP3.55
Rot. Bonds6

About tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate

tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate (PubChem CID 107243963) has the molecular formula C17H25BrN2O3 and a molecular weight of 385.30 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate
PubChem CID107243963
Molecular FormulaC17H25BrN2O3
Molecular Weight385.30 g/mol
Exact Mass384.10
IUPAC Nametert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(CNCc1ccc(O)c(Br)c1)C1CC1
InChIInChI=1S/C17H25BrN2O3/c1-17(2,3)23-16(22)20-14(12-5-6-12)10-19-9-11-4-7-15(21)13(18)8-11/h4,7-8,12,14,19,21H,5-6,9-10H2,1-3H3,(H,20,22)
InChIKeyVJVLXFZHMCXONR-UHFFFAOYSA-N
XLogP3.55
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-cyclopropyl-2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]carbamate
CID 103872203
tert-butyl N-[1-cyclopropyl-2-[(4-methoxyphenyl)methylamino]ethyl]carbamate
CID 103872184
tert-butyl N-[1-cyclopropyl-2-[(3,5-dichlorophenyl)methylamino]ethyl]carbamate
CID 107243924
tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-cyclopropylethyl]carbamate
CID 107244007
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103778467
tert-butyl N-[1-cyclopropyl-2-[(1-propylpyrrol-3-yl)methylamino]ethyl]carbamate
CID 103527591
tert-butyl N-[1-cyclopropyl-2-[(2-fluorophenyl)methylamino]ethyl]carbamate
CID 103872299
tert-butyl N-[1-cyclopropyl-2-(furan-2-ylmethylamino)ethyl]carbamate
CID 103872258
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate
CID 107251723
tert-butyl N-[1-cyclopropyl-2-(pyridin-2-ylmethylamino)ethyl]carbamate
CID 103872270
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654
tert-butyl N-[1-[(4-hydroxy-3-methoxyphenyl)methylamino]propan-2-yl]carbamate
CID 107247978

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate (CID 107243963) is tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate is CC(C)(C)OC(=O)NC(CNCc1ccc(O)c(Br)c1)C1CC1.
What is the InChIKey of tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate?
The InChIKey is VJVLXFZHMCXONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O3/c1-17(2,3)23-16(22)20-14(12-5-6-12)10-19-9-11-4-7-15(21)13(18)8-11/h4,7-8,12,14,19,21H,5-6,9-10H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate?
tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate has a molecular weight of 385.30 g/mol, XLogP of 3.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-bromo-4-hydroxyphenyl)methylamino]-1-cyclopropylethyl]carbamate is sourced from PubChem (CID 107243963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).