tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate

C14H21BrN2O3 — CID 107237016

IUPACtert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate
SMILESCCC(NNC(=O)OC(C)(C)C)c1cc(Br)ccc1O
InChIInChI=1S/C14H21BrN2O3/c1-5-11(10-8-9(15)6-7-12(10)18)16-17-13(19)20-14(2,3)4/h6-8,11,16,18H,5H2,1-4H3,(H,17,19)
InChIKeyQCOIUXVRWLORDK-UHFFFAOYSA-N
MW345.24 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate

tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate (PubChem CID 107237016) has the molecular formula C14H21BrN2O3 and a molecular weight of 345.24 g/mol. Its IUPAC name is tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate
PubChem CID107237016
Molecular FormulaC14H21BrN2O3
Molecular Weight345.24 g/mol
Exact Mass344.07
IUPAC Nametert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate
SMILESCCC(NNC(=O)OC(C)(C)C)c1cc(Br)ccc1O
InChIInChI=1S/C14H21BrN2O3/c1-5-11(10-8-9(15)6-7-12(10)18)16-17-13(19)20-14(2,3)4/h6-8,11,16,18H,5H2,1-4H3,(H,17,19)
InChIKeyQCOIUXVRWLORDK-UHFFFAOYSA-N
XLogP3.64
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]acetate
CID 81462853
4-bromo-2-[(1R)-1-(hydroxyamino)propyl]phenol
CID 130067502
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622
tert-butyl N-[1-(4-chlorophenyl)propylamino]carbamate
CID 107237406
4-bromo-2-[1-(2-methoxyethylamino)propyl]phenol
CID 43190151
4-[1-(5-bromo-2-hydroxyphenyl)propylamino]benzoic acid
CID 43321641
tert-butyl N-[(1R)-1-(2-hydroxyphenyl)propyl]carbamate
CID 52908303
4-bromo-2-[1-(2,2,2-trifluoroethylamino)propyl]phenol
CID 24705211
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]ethylurea
CID 83109543
methyl 2-[1-(5-bromo-2-hydroxyphenyl)propylamino]-4-methylpentanoate
CID 43689066
4-bromo-2-[1-(4-methylpentan-2-ylamino)propyl]phenol
CID 43371909
4-bromo-2-[1-(pyrrol-1-ylamino)propyl]phenol
CID 79090589

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate?
The IUPAC name of tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate (CID 107237016) is tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate is CCC(NNC(=O)OC(C)(C)C)c1cc(Br)ccc1O.
What is the InChIKey of tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate?
The InChIKey is QCOIUXVRWLORDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O3/c1-5-11(10-8-9(15)6-7-12(10)18)16-17-13(19)20-14(2,3)4/h6-8,11,16,18H,5H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate?
tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate has a molecular weight of 345.24 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-bromo-2-hydroxyphenyl)propylamino]carbamate is sourced from PubChem (CID 107237016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).