tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate

C18H28BrClN2O2 — CID 169043183

IUPACtert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate
SMILESCN(CCCl)c1ccc(CN(CCCBr)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28BrClN2O2/c1-18(2,3)24-17(23)22(12-5-10-19)14-15-6-8-16(9-7-15)21(4)13-11-20/h6-9H,5,10-14H2,1-4H3
InChIKeyHAAMZGOGNFDXRK-UHFFFAOYSA-N
MW419.79 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate

tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate (PubChem CID 169043183) has the molecular formula C18H28BrClN2O2 and a molecular weight of 419.79 g/mol. Its IUPAC name is tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate
PubChem CID169043183
Molecular FormulaC18H28BrClN2O2
Molecular Weight419.79 g/mol
Exact Mass418.10
IUPAC Nametert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate
SMILESCN(CCCl)c1ccc(CN(CCCBr)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C18H28BrClN2O2/c1-18(2,3)24-17(23)22(12-5-10-19)14-15-6-8-16(9-7-15)21(4)13-11-20/h6-9H,5,10-14H2,1-4H3
InChIKeyHAAMZGOGNFDXRK-UHFFFAOYSA-N
XLogP4.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.79
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
tert-butyl N-[[4-(aminomethyl)phenyl]methyl]-N-[4-(dipropylamino)butyl]carbamate
CID 66941409
tert-butyl N-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propyl]carbamate
CID 169043210
tert-butyl N-[3-[4-(2-hydroxyethyl)-N-methylanilino]propyl]-N-methylcarbamate
CID 164520133
[4-[[butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]boronic acid
CID 70646200
tert-butyl N-[(4-chlorophenyl)methyl]-N-(6-pyrrolidin-1-ylhexyl)carbamate
CID 10644376
5-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 22006392
tert-butyl N-[3-[4-[3-[[4-[2-chloroethyl(methyl)amino]phenyl]methylamino]propoxy]butoxy]propyl]carbamate
CID 170193895
3-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl methanesulfonate
CID 59393893
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-benzyl-N-[6-[6-hydroxyhexyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexyl]carbamate
CID 22006348
tert-butyl N-[(4-chlorophenyl)methyl]-N-[2-(methylamino)ethyl]carbamate
CID 25209344

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate (CID 169043183) is tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate is CN(CCCl)c1ccc(CN(CCCBr)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate?
The InChIKey is HAAMZGOGNFDXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrClN2O2/c1-18(2,3)24-17(23)22(12-5-10-19)14-15-6-8-16(9-7-15)21(4)13-11-20/h6-9H,5,10-14H2,1-4H3.
What are the key properties of tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate?
tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate has a molecular weight of 419.79 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromopropyl)-N-[[4-[2-chloroethyl(methyl)amino]phenyl]methyl]carbamate is sourced from PubChem (CID 169043183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).