tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate

C17H27ClN2O2 — CID 107242245

IUPACtert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate
SMILESCC(NCCCN(C)C(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C17H27ClN2O2/c1-13(14-9-6-7-10-15(14)18)19-11-8-12-20(5)16(21)22-17(2,3)4/h6-7,9-10,13,19H,8,11-12H2,1-5H3
InChIKeyOOYFFEZXXOLJRF-UHFFFAOYSA-N
MW326.87 g/mol
LogP4.25
Rot. Bonds6

About tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate

tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate (PubChem CID 107242245) has the molecular formula C17H27ClN2O2 and a molecular weight of 326.87 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate
PubChem CID107242245
Molecular FormulaC17H27ClN2O2
Molecular Weight326.87 g/mol
Exact Mass326.18
IUPAC Nametert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate
SMILESCC(NCCCN(C)C(=O)OC(C)(C)C)c1ccccc1Cl
InChIInChI=1S/C17H27ClN2O2/c1-13(14-9-6-7-10-15(14)18)19-11-8-12-20(5)16(21)22-17(2,3)4/h6-7,9-10,13,19H,8,11-12H2,1-5H3
InChIKeyOOYFFEZXXOLJRF-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[1-(furan-2-yl)ethylamino]propyl]-N-methylcarbamate
CID 103781251
tert-butyl N-[3-[1-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate
CID 104924777
tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate
CID 103894812
tert-butyl N-[3-[[(1R)-1-(4-methoxyphenyl)ethyl]amino]propyl]-N-methylcarbamate
CID 73056972
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate
CID 107242068
tert-butyl 2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]acetate
CID 81378736
tert-butyl N-[2-[(2-chlorophenyl)methylamino]ethyl]-N-methylcarbamate
CID 103638800
tert-butyl N-ethyl-N-[3-[1-(2-fluorophenyl)ethylamino]propyl]carbamate
CID 107242692
methyl 4-[1-(2-chlorophenyl)ethylamino]butanoate
CID 60694137
tert-butyl N-methyl-N-[3-(pentan-2-ylamino)propyl]carbamate
CID 103781231
N-[(1S)-1-(2-chlorophenyl)ethyl]-4,4-dimethylpentan-1-amine
CID 114209435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate (CID 107242245) is tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate is CC(NCCCN(C)C(=O)OC(C)(C)C)c1ccccc1Cl.
What is the InChIKey of tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate?
The InChIKey is OOYFFEZXXOLJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O2/c1-13(14-9-6-7-10-15(14)18)19-11-8-12-20(5)16(21)22-17(2,3)4/h6-7,9-10,13,19H,8,11-12H2,1-5H3.
What are the key properties of tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate 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-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate is sourced from PubChem (CID 107242245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).