tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate

C17H27FN2O3 — CID 102794740

IUPACtert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate
SMILESCOc1ccc(C(C)NCC(C)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H27FN2O3/c1-11(20-16(21)23-17(3,4)5)10-19-12(2)13-7-8-15(22-6)14(18)9-13/h7-9,11-12,19H,10H2,1-6H3,(H,20,21)
InChIKeyKEQIIDWJTHVGIK-UHFFFAOYSA-N
MW326.41 g/mol
LogP3.40
Rot. Bonds6

About tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate

tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate (PubChem CID 102794740) has the molecular formula C17H27FN2O3 and a molecular weight of 326.41 g/mol. Its IUPAC name is tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate
PubChem CID102794740
Molecular FormulaC17H27FN2O3
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Nametert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate
SMILESCOc1ccc(C(C)NCC(C)NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C17H27FN2O3/c1-11(20-16(21)23-17(3,4)5)10-19-12(2)13-7-8-15(22-6)14(18)9-13/h7-9,11-12,19H,10H2,1-6H3,(H,20,21)
InChIKeyKEQIIDWJTHVGIK-UHFFFAOYSA-N
XLogP3.40
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906950
1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-2-methylpropan-2-ol
CID 63239724
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115949949
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 46828553
tert-butyl N-[1-[1-(3-fluoro-4-methylphenyl)ethylamino]-2-methylpropan-2-yl]carbamate
CID 103788216
tert-butyl N-[1-[1-(3-cyanophenyl)ethylamino]propan-2-yl]carbamate
CID 102794771
2-[[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]amino]ethanol
CID 29039036
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
2-(3-fluoro-4-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-methylsulfanylphenyl)acetic acid
CID 141224510
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 60697208
N-butan-2-yl-3-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propanamide
CID 61022683
2-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-N,N-dimethylacetamide
CID 43214750

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate (CID 102794740) is tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate is COc1ccc(C(C)NCC(C)NC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate?
The InChIKey is KEQIIDWJTHVGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O3/c1-11(20-16(21)23-17(3,4)5)10-19-12(2)13-7-8-15(22-6)14(18)9-13/h7-9,11-12,19H,10H2,1-6H3,(H,20,21).
What are the key properties of tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate?
tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate has a molecular weight of 326.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-yl]carbamate is sourced from PubChem (CID 102794740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).