tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate

C18H29FN2O2 — CID 107242068

IUPACtert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate
SMILESCCC(NCCCN(C)C(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H29FN2O2/c1-6-16(14-10-7-8-11-15(14)19)20-12-9-13-21(5)17(22)23-18(2,3)4/h7-8,10-11,16,20H,6,9,12-13H2,1-5H3
InChIKeyXGISOFVRZFQBGS-UHFFFAOYSA-N
MW324.44 g/mol
LogP4.12
Rot. Bonds7

About tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate

tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate (PubChem CID 107242068) has the molecular formula C18H29FN2O2 and a molecular weight of 324.44 g/mol. Its IUPAC name is tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate
PubChem CID107242068
Molecular FormulaC18H29FN2O2
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Nametert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate
SMILESCCC(NCCCN(C)C(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C18H29FN2O2/c1-6-16(14-10-7-8-11-15(14)19)20-12-9-13-21(5)17(22)23-18(2,3)4/h7-8,10-11,16,20H,6,9,12-13H2,1-5H3
InChIKeyXGISOFVRZFQBGS-UHFFFAOYSA-N
XLogP4.12
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 54.12
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-(2-hydroxyphenyl)propylamino]propyl]-N-methylcarbamate
CID 104924777
tert-butyl N-ethyl-N-[3-[1-(2-fluorophenyl)ethylamino]propyl]carbamate
CID 107242692
tert-butyl N-[3-[1-(2-chlorophenyl)ethylamino]propyl]-N-methylcarbamate
CID 107242245
2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propylamino]butanoic acid
CID 107242134
tert-butyl N-[2-amino-2-(2-fluorophenyl)ethyl]-N-methylcarbamate
CID 116861240
tert-butyl N-methyl-N-[3-(propan-2-ylamino)propyl]carbamate
CID 86663469
1-(2-fluorophenyl)-N-(3-hydroxysulfanylpropyl)propan-1-amine
CID 143236247
tert-butyl N-[3-[1-(furan-2-yl)ethylamino]propyl]-N-methylcarbamate
CID 103781251
tert-butyl N-methyl-N-[3-(pentan-2-ylamino)propyl]carbamate
CID 103781231
tert-butyl N-methyl-N-[3-(1-pyridin-3-ylethylamino)propyl]carbamate
CID 103894812
N-[3-[1-(2-fluorophenyl)propylamino]propyl]methanesulfonamide
CID 103947611
tert-butyl N-methyl-N-[4-(propan-2-ylamino)butyl]carbamate
CID 58244816

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate (CID 107242068) is tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate is CCC(NCCCN(C)C(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate?
The InChIKey is XGISOFVRZFQBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O2/c1-6-16(14-10-7-8-11-15(14)19)20-12-9-13-21(5)17(22)23-18(2,3)4/h7-8,10-11,16,20H,6,9,12-13H2,1-5H3.
What are the key properties of tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate?
tert-butyl N-[3-[1-(2-fluorophenyl)propylamino]propyl]-N-methylcarbamate has a molecular weight of 324.44 g/mol, XLogP of 4.12, 7 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-fluorophenyl)propylamino]propyl]-N-methylcarbamate is sourced from PubChem (CID 107242068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).