tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate

C14H20BrClN2O3 — CID 168640226

IUPACtert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(NCC(O)CCl)c1
InChIInChI=1S/C14H20BrClN2O3/c1-14(2,3)21-13(20)18-9-4-5-11(15)12(6-9)17-8-10(19)7-16/h4-6,10,17,19H,7-8H2,1-3H3,(H,18,20)
InChIKeyZYZLHJMUJYSPIL-UHFFFAOYSA-N
MW379.68 g/mol
LogP3.81
Rot. Bonds5

About tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate

tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate (PubChem CID 168640226) has the molecular formula C14H20BrClN2O3 and a molecular weight of 379.68 g/mol. Its IUPAC name is tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate
PubChem CID168640226
Molecular FormulaC14H20BrClN2O3
Molecular Weight379.68 g/mol
Exact Mass378.03
IUPAC Nametert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(Br)c(NCC(O)CCl)c1
InChIInChI=1S/C14H20BrClN2O3/c1-14(2,3)21-13(20)18-9-4-5-11(15)12(6-9)17-8-10(19)7-16/h4-6,10,17,19H,7-8H2,1-3H3,(H,18,20)
InChIKeyZYZLHJMUJYSPIL-UHFFFAOYSA-N
XLogP3.81
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.68
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-bromo-3-(1,2,2-tricyanoethenylamino)phenyl]carbamate
CID 168610066
tert-butyl N-[4-(2,3-dihydroxypropylamino)phenyl]carbamate
CID 168596980
tert-butyl N-[2-bromo-5-(hydroxymethyl)phenyl]carbamate
CID 117236636
tert-butyl N-[2-formyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 545458
3-bromo-4-[(3-chloro-2-hydroxypropyl)amino]benzoic acid
CID 168636294
tert-butyl N-[3-[[2-(aminomethyl)-3-methylbutyl]amino]-4-fluorophenyl]carbamate
CID 107442927
tert-butyl N-[4-[[(4-bromo-3-chlorophenyl)methylamino]methyl]phenyl]carbamate
CID 114076676
tert-butyl N-(3-bromo-4-methylphenyl)carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158687232
tert-butyl N-[5-(chloromethyl)naphthalen-2-yl]carbamate
CID 134433186
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
1-[4-bromo-3-(2,3-dihydroxypropylamino)phenyl]ethanone
CID 168594040
[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid
CID 66909060

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate (CID 168640226) is tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(Br)c(NCC(O)CCl)c1.
What is the InChIKey of tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate?
The InChIKey is ZYZLHJMUJYSPIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClN2O3/c1-14(2,3)21-13(20)18-9-4-5-11(15)12(6-9)17-8-10(19)7-16/h4-6,10,17,19H,7-8H2,1-3H3,(H,18,20).
What are the key properties of tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate?
tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate has a molecular weight of 379.68 g/mol, XLogP of 3.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-bromo-3-[(3-chloro-2-hydroxypropyl)amino]phenyl]carbamate is sourced from PubChem (CID 168640226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).