tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate

C19H30N2O2 — CID 107240333

IUPACtert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NCC1CCCCCC1
InChIInChI=1S/C19H30N2O2/c1-19(2,3)23-18(22)21-17-13-9-8-12-16(17)20-14-15-10-6-4-5-7-11-15/h8-9,12-13,15,20H,4-7,10-11,14H2,1-3H3,(H,21,22)
InChIKeyGDMKFULEZQCYBA-UHFFFAOYSA-N
MW318.46 g/mol
LogP5.42
Rot. Bonds4

About tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate

tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate (PubChem CID 107240333) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate
PubChem CID107240333
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nametert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NCC1CCCCCC1
InChIInChI=1S/C19H30N2O2/c1-19(2,3)23-18(22)21-17-13-9-8-12-16(17)20-14-15-10-6-4-5-7-11-15/h8-9,12-13,15,20H,4-7,10-11,14H2,1-3H3,(H,21,22)
InChIKeyGDMKFULEZQCYBA-UHFFFAOYSA-N
XLogP5.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate (CID 107240333) is tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NCC1CCCCCC1.
What is the InChIKey of tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate?
The InChIKey is GDMKFULEZQCYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-19(2,3)23-18(22)21-17-13-9-8-12-16(17)20-14-15-10-6-4-5-7-11-15/h8-9,12-13,15,20H,4-7,10-11,14H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate?
tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate has a molecular weight of 318.46 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(cycloheptylmethylamino)phenyl]carbamate is sourced from PubChem (CID 107240333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).