tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate

C18H29FN2O2 — CID 107245970

IUPACtert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCc1cc(CNCCN(C(=O)OC(C)(C)C)C(C)C)ccc1F
InChIInChI=1S/C18H29FN2O2/c1-13(2)21(17(22)23-18(4,5)6)10-9-20-12-15-7-8-16(19)14(3)11-15/h7-8,11,13,20H,9-10,12H2,1-6H3
InChIKeyJWMPTVXNVQXJQA-UHFFFAOYSA-N
MW324.44 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate

tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate (PubChem CID 107245970) has the molecular formula C18H29FN2O2 and a molecular weight of 324.44 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
PubChem CID107245970
Molecular FormulaC18H29FN2O2
Molecular Weight324.44 g/mol
Exact Mass324.22
IUPAC Nametert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
SMILESCc1cc(CNCCN(C(=O)OC(C)(C)C)C(C)C)ccc1F
InChIInChI=1S/C18H29FN2O2/c1-13(2)21(17(22)23-18(4,5)6)10-9-20-12-15-7-8-16(19)14(3)11-15/h7-8,11,13,20H,9-10,12H2,1-6H3
InChIKeyJWMPTVXNVQXJQA-UHFFFAOYSA-N
XLogP3.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.44
LogP ≤ 53.87
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-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107246007
tert-butyl N-[2-[(5-bromo-2-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245720
tert-butyl N-[2-[(1-methylpyrrol-3-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245767
tert-butyl N-[2-[(1-methylpyrazol-4-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245917
tert-butyl N-[2-(furan-2-ylmethylamino)ethyl]-N-propan-2-ylcarbamate
CID 107245973
tert-butyl N-[2-[(5-methyl-1H-pyrazol-4-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245687
tert-butyl N-[2-[(5-bromo-2-hydroxyphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107738040
tert-butyl N-[2-[(5-bromofuran-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245855
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]butyl]carbamate
CID 107251345
tert-butyl N-[2-[(5-bromo-2-pyridinyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245980
tert-butyl N-[1-cyclopropyl-2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]carbamate
CID 103872203
tert-butyl N-[2-[(3,4-dihydroxyphenyl)methylamino]ethyl]-N-methylcarbamate
CID 103953299

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate (CID 107245970) is tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate is Cc1cc(CNCCN(C(=O)OC(C)(C)C)C(C)C)ccc1F.
What is the InChIKey of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
The InChIKey is JWMPTVXNVQXJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29FN2O2/c1-13(2)21(17(22)23-18(4,5)6)10-9-20-12-15-7-8-16(19)14(3)11-15/h7-8,11,13,20H,9-10,12H2,1-6H3.
What are the key properties of tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate?
tert-butyl N-[2-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate has a molecular weight of 324.44 g/mol, XLogP of 3.87, 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-[(4-fluoro-3-methylphenyl)methylamino]ethyl]-N-propan-2-ylcarbamate is sourced from PubChem (CID 107245970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).