tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate

C18H29ClN2O3 — CID 59364377

IUPACtert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate
SMILESCc1ccc(Cl)cc1C(CCN(C)C(=O)OC(C)(C)C)OCCN
InChIInChI=1S/C18H29ClN2O3/c1-13-6-7-14(19)12-15(13)16(23-11-9-20)8-10-21(5)17(22)24-18(2,3)4/h6-7,12,16H,8-11,20H2,1-5H3
InChIKeyZTBIHTMTJXGRJG-UHFFFAOYSA-N
MW356.89 g/mol
LogP3.92
Rot. Bonds7

About tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate

tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate (PubChem CID 59364377) has the molecular formula C18H29ClN2O3 and a molecular weight of 356.89 g/mol. Its IUPAC name is tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate
PubChem CID59364377
Molecular FormulaC18H29ClN2O3
Molecular Weight356.89 g/mol
Exact Mass356.19
IUPAC Nametert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate
SMILESCc1ccc(Cl)cc1C(CCN(C)C(=O)OC(C)(C)C)OCCN
InChIInChI=1S/C18H29ClN2O3/c1-13-6-7-14(19)12-15(13)16(23-11-9-20)8-10-21(5)17(22)24-18(2,3)4/h6-7,12,16H,8-11,20H2,1-5H3
InChIKeyZTBIHTMTJXGRJG-UHFFFAOYSA-N
XLogP3.92
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.89
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-Chlorophenyl)-3-(dimethylamino)propyl hydrogen carbonimidate
CID 13103190
Tert-butyl (2-((2-(4-chlorophenyl)-1-iodopropan-2-yl)oxy)ethyl)carbamate
CID 15472737
(R)-tert-butyl 3-((R)-(2-aminoethoxy)(3-chloro-4-fluorophenyl)methyl)piperidine-1-carboxylate
CID 58017391
(R)-tert-butyl 3-((R)-(2-aminoethoxy)(3-chloro-5-fluorophenyl)methyl)piperidine-1-carboxylate
CID 58017392
(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(2-(methoxycarbonylamino)ethoxy)methyl)piperidine-1-carboxylate
CID 58017407
(R)-tert-butyl 3-((R)-(2-aminoethoxy)(3-chloro-2-fluorophenyl)methyl)-piperidine-1-carboxylate
CID 59382850
(R)-tert-butyl 3-((2-aminoethoxy)(3-chloro-2-fluorophenyl)methyl)piperidine-1-carboxylate
CID 59382973
tert-butyl (3R)-3-[(S)-2-aminoethoxy-(3-chloro-2-fluorophenyl)methyl]piperidine-1-carboxylate
CID 59598499
tert-butyl (6R,7R)-6-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
CID 66975002
tert-butyl (7S)-7-(aminomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
CID 66975439
(7S)-7-(aminomethyl)-2-tert-butyl-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylic acid
CID 66975440
tert-butyl (6R,7R)-6-(acetamidomethyl)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepane-4-carboxylate
CID 66976139

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate (CID 59364377) is tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate is Cc1ccc(Cl)cc1C(CCN(C)C(=O)OC(C)(C)C)OCCN.
What is the InChIKey of tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate?
The InChIKey is ZTBIHTMTJXGRJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29ClN2O3/c1-13-6-7-14(19)12-15(13)16(23-11-9-20)8-10-21(5)17(22)24-18(2,3)4/h6-7,12,16H,8-11,20H2,1-5H3.
What are the key properties of tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate?
tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate has a molecular weight of 356.89 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-aminoethoxy)-3-(5-chloro-2-methylphenyl)propyl]-N-methylcarbamate is sourced from PubChem (CID 59364377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).