tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate

C16H24BrClN2O2 — CID 107250724

IUPACtert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1ccc(Cl)c(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrClN2O2/c1-5-12(20-15(21)22-16(2,3)4)10-19-9-11-6-7-14(18)13(17)8-11/h6-8,12,19H,5,9-10H2,1-4H3,(H,20,21)
InChIKeyDGQFVOVKCPNYCD-UHFFFAOYSA-N
MW391.74 g/mol
LogP4.50
Rot. Bonds6

About tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate

tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate (PubChem CID 107250724) has the molecular formula C16H24BrClN2O2 and a molecular weight of 391.74 g/mol. Its IUPAC name is tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
PubChem CID107250724
Molecular FormulaC16H24BrClN2O2
Molecular Weight391.74 g/mol
Exact Mass390.07
IUPAC Nametert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate
SMILESCCC(CNCc1ccc(Cl)c(Br)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrClN2O2/c1-5-12(20-15(21)22-16(2,3)4)10-19-9-11-6-7-14(18)13(17)8-11/h6-8,12,19H,5,9-10H2,1-4H3,(H,20,21)
InChIKeyDGQFVOVKCPNYCD-UHFFFAOYSA-N
XLogP4.50
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.74
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutan-2-yl]carbamate
CID 107248915
tert-butyl N-[1-[(3,5-dibromo-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107741164
tert-butyl N-[1-[(3-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250360
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]pentyl]carbamate
CID 107253882
tert-butyl N-[1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 107250270
tert-butyl N-[1-[[3-(methoxymethyl)phenyl]methylamino]butan-2-yl]carbamate
CID 107250395
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-3-methylbutyl]carbamate
CID 107254369
tert-butyl N-[1-[(3,5-difluoro-4-hydroxyphenyl)methylamino]butan-2-yl]carbamate
CID 107250323
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
CID 107249263
tert-butyl N-[2-(3-bromo-4-chlorophenyl)ethyl]carbamate
CID 68945213
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238328
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-cyclopropylethyl]carbamate
CID 107251723

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate (CID 107250724) is tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate is CCC(CNCc1ccc(Cl)c(Br)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate?
The InChIKey is DGQFVOVKCPNYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrClN2O2/c1-5-12(20-15(21)22-16(2,3)4)10-19-9-11-6-7-14(18)13(17)8-11/h6-8,12,19H,5,9-10H2,1-4H3,(H,20,21).
What are the key properties of tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate?
tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate has a molecular weight of 391.74 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3-bromo-4-chlorophenyl)methylamino]butan-2-yl]carbamate is sourced from PubChem (CID 107250724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).