tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate

C15H20BrClN2O2 — CID 107238328

IUPACtert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H20BrClN2O2/c1-15(2,3)21-14(20)19-13-7-12(13)18-8-9-4-5-11(17)10(16)6-9/h4-6,12-13,18H,7-8H2,1-3H3,(H,19,20)
InChIKeyPOAWTDCTLFPJPS-UHFFFAOYSA-N
MW375.69 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate

tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate (PubChem CID 107238328) has the molecular formula C15H20BrClN2O2 and a molecular weight of 375.69 g/mol. Its IUPAC name is tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
PubChem CID107238328
Molecular FormulaC15H20BrClN2O2
Molecular Weight375.69 g/mol
Exact Mass374.04
IUPAC Nametert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CC1NCc1ccc(Cl)c(Br)c1
InChIInChI=1S/C15H20BrClN2O2/c1-15(2,3)21-14(20)19-13-7-12(13)18-8-9-4-5-11(17)10(16)6-9/h4-6,12-13,18H,7-8H2,1-3H3,(H,19,20)
InChIKeyPOAWTDCTLFPJPS-UHFFFAOYSA-N
XLogP3.86
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.69
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(3-chloro-4-methoxyphenyl)methylamino]cyclopropyl]carbamate
CID 107238102
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188
tert-butyl N-[2-[(2-bromophenyl)methylamino]cyclopropyl]carbamate
CID 107237536
4-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]amino]methyl]benzoic acid
CID 107238255
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopropyl]carbamate
CID 107237946
tert-butyl N-[2-[(2-bromo-4-methylphenyl)methylamino]cyclopropyl]carbamate
CID 107237817
tert-butyl 3-[(3-bromo-4-chlorophenyl)methylamino]azetidine-1-carboxylate
CID 107241982
tert-butyl N-[2-[[3-(trifluoromethyl)phenyl]methylamino]cyclopropyl]carbamate
CID 107238059
tert-butyl N-[2-[(3,4,5-trifluorophenyl)methylamino]cyclopropyl]carbamate
CID 107238083
tert-butyl N-[2-[(2-hydroxyphenyl)methylamino]cyclopropyl]carbamate
CID 107237513
tert-butyl N-[2-[(3-cyanophenyl)methylamino]cyclopropyl]carbamate
CID 107238080
tert-butyl N-[2-(1H-pyrrol-3-ylmethylamino)cyclopropyl]carbamate
CID 107237802

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate (CID 107238328) is tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1CC1NCc1ccc(Cl)c(Br)c1.
What is the InChIKey of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate?
The InChIKey is POAWTDCTLFPJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrClN2O2/c1-15(2,3)21-14(20)19-13-7-12(13)18-8-9-4-5-11(17)10(16)6-9/h4-6,12-13,18H,7-8H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate?
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate has a molecular weight of 375.69 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate is sourced from PubChem (CID 107238328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).