tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate

C17H27ClN2O2 — CID 169245468

IUPACtert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
SMILESCCN(CCNC(=O)OC(C)(C)C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C17H27ClN2O2/c1-6-20(11-10-19-16(21)22-17(3,4)5)13(2)14-8-7-9-15(18)12-14/h7-9,12-13H,6,10-11H2,1-5H3,(H,19,21)
InChIKeyHXYVEKRHNBGIKM-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate

tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate (PubChem CID 169245468) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
PubChem CID169245468
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Nametert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate
SMILESCCN(CCNC(=O)OC(C)(C)C)C(C)c1cccc(Cl)c1
InChIInChI=1S/C17H27ClN2O2/c1-6-20(11-10-19-16(21)22-17(3,4)5)13(2)14-8-7-9-15(18)12-14/h7-9,12-13H,6,10-11H2,1-5H3,(H,19,21)
InChIKeyHXYVEKRHNBGIKM-UHFFFAOYSA-N
XLogP4.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-amino-4-(3-chlorophenyl)-4-hydroxybutyl]carbamate
CID 83924561
(2S,3R)-3-(3-chlorophenyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pentanoic acid
CID 156758993
3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 146289120
N'-[1-(3-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine;dihydrochloride
CID 170305796
N'-[(1R)-1-(3-chlorophenyl)ethyl]-N'-ethylethane-1,2-diamine;hydrochloride
CID 176718534
tert-butyl N-[3-(3-chlorophenyl)-3-hydroxypropyl]-N-propan-2-ylcarbamate
CID 59364370
methyl 3-(3-chlorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 146289126
tert-butyl N-[3-[1-(3-chlorophenyl)ethylamino]-2,2-difluoropropyl]carbamate
CID 107257333
tert-butyl N-[3-amino-1-(3-chlorophenyl)propyl]carbamate
CID 146479429
tert-butyl N-[2-[1-(3-chlorophenyl)ethylamino]ethyl]-N-propylcarbamate
CID 107246027
tert-butyl N-[4-[(3-chlorobenzoyl)amino]butyl]carbamate
CID 139824741
N-[1-(3-chlorophenyl)ethyl]-2-(ethylamino)-N,2-dimethylpropanamide
CID 62836468

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate (CID 169245468) is tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate is CCN(CCNC(=O)OC(C)(C)C)C(C)c1cccc(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate?
The InChIKey is HXYVEKRHNBGIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2/c1-6-20(11-10-19-16(21)22-17(3,4)5)13(2)14-8-7-9-15(18)12-14/h7-9,12-13H,6,10-11H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate?
tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate has a molecular weight of 326.87 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(3-chlorophenyl)ethyl-ethylamino]ethyl]carbamate is sourced from PubChem (CID 169245468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).