tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate

C18H30N2O2 — CID 107241326

IUPACtert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate
SMILESCc1cc(C)c(C(C)NCCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C18H30N2O2/c1-12-10-14(3)16(11-13(12)2)15(4)19-8-9-20-17(21)22-18(5,6)7/h10-11,15,19H,8-9H2,1-7H3,(H,20,21)
InChIKeyPKQJTCRSHXUXIG-UHFFFAOYSA-N
MW306.45 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate

tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate (PubChem CID 107241326) has the molecular formula C18H30N2O2 and a molecular weight of 306.45 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate
PubChem CID107241326
Molecular FormulaC18H30N2O2
Molecular Weight306.45 g/mol
Exact Mass306.23
IUPAC Nametert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate
SMILESCc1cc(C)c(C(C)NCCNC(=O)OC(C)(C)C)cc1C
InChIInChI=1S/C18H30N2O2/c1-12-10-14(3)16(11-13(12)2)15(4)19-8-9-20-17(21)22-18(5,6)7/h10-11,15,19H,8-9H2,1-7H3,(H,20,21)
InChIKeyPKQJTCRSHXUXIG-UHFFFAOYSA-N
XLogP3.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.79
H-Bond Donors ≤ 52
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-[2-[1-(2,4,6-trimethyl-3-pyridinyl)ethylamino]ethyl]carbamate
CID 103917430
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
tert-butyl N-[2-[1-(2,6-dihydroxyphenyl)ethylamino]ethyl]carbamate
CID 107711346
tert-butyl N-[3-[1-(2-methoxy-4-methylphenyl)ethylamino]propyl]carbamate
CID 103781132
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
tert-butyl N-[2-[1-(5-chlorothiophen-2-yl)ethylamino]ethyl]carbamate
CID 115607022
tert-butyl N-[2-[1-(1-methylimidazol-2-yl)ethylamino]ethyl]carbamate
CID 103913862
tert-butyl N-[2-[[(2R)-1-hydroxypropan-2-yl]amino]ethyl]carbamate
CID 114985484
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]propanoate
CID 22737584
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
tert-butyl N-[2-[1-(3,4-dimethylphenyl)ethylamino]propyl]carbamate
CID 107248220
tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate (CID 107241326) is tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate is Cc1cc(C)c(C(C)NCCNC(=O)OC(C)(C)C)cc1C.
What is the InChIKey of tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate?
The InChIKey is PKQJTCRSHXUXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O2/c1-12-10-14(3)16(11-13(12)2)15(4)19-8-9-20-17(21)22-18(5,6)7/h10-11,15,19H,8-9H2,1-7H3,(H,20,21).
What are the key properties of tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate?
tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate has a molecular weight of 306.45 g/mol, XLogP of 3.79, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(2,4,5-trimethylphenyl)ethylamino]ethyl]carbamate is sourced from PubChem (CID 107241326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).