tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate

C18H28Cl2N2O2 — CID 114076155

IUPACtert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(CNCc1cc(Cl)ccc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28Cl2N2O2/c1-6-18(7-2,22-16(23)24-17(3,4)5)12-21-11-13-10-14(19)8-9-15(13)20/h8-10,21H,6-7,11-12H2,1-5H3,(H,22,23)
InChIKeyLOPHPJGRDQZHKJ-UHFFFAOYSA-N
MW375.34 g/mol
LogP5.17
Rot. Bonds7

About tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate

tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate (PubChem CID 114076155) has the molecular formula C18H28Cl2N2O2 and a molecular weight of 375.34 g/mol. Its IUPAC name is tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate
PubChem CID114076155
Molecular FormulaC18H28Cl2N2O2
Molecular Weight375.34 g/mol
Exact Mass374.15
IUPAC Nametert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate
SMILESCCC(CC)(CNCc1cc(Cl)ccc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28Cl2N2O2/c1-6-18(7-2,22-16(23)24-17(3,4)5)12-21-11-13-10-14(19)8-9-15(13)20/h8-10,21H,6-7,11-12H2,1-5H3,(H,22,23)
InChIKeyLOPHPJGRDQZHKJ-UHFFFAOYSA-N
XLogP5.17
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.34
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl N-[[4-[[(3-chlorophenyl)methylamino]methyl]phenyl]methyl]carbamate
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tert-butyl N-[2-amino-2-(3-chloro-5-fluorophenyl)ethyl]carbamate
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tert-butyl N-(2-amino-2-(3,5-dichlorophenyl)ethyl)carbamate
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tert-butyl N-[2-amino-2-(2,3-dichlorophenyl)ethyl]carbamate
CID 165622318
tert-butyl N-[2-amino-2-(2-chloro-5-fluorophenyl)ethyl]carbamate
CID 165623626
tert-Butyl 3-(2-chloro-4-fluorophenyl)-1,4-diazocane-1-carboxylate
CID 72734227

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate (CID 114076155) is tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate is CCC(CC)(CNCc1cc(Cl)ccc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate?
The InChIKey is LOPHPJGRDQZHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28Cl2N2O2/c1-6-18(7-2,22-16(23)24-17(3,4)5)12-21-11-13-10-14(19)8-9-15(13)20/h8-10,21H,6-7,11-12H2,1-5H3,(H,22,23).
What are the key properties of tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate?
tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate has a molecular weight of 375.34 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(2,5-dichlorophenyl)methylamino]methyl]pentan-3-yl]carbamate is sourced from PubChem (CID 114076155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).