tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate

C19H32N2O2 — CID 107247253

IUPACtert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate
SMILESCCCCCCCNc1ccccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O2/c1-5-6-7-8-11-14-20-17-13-10-9-12-16(17)15-21-18(22)23-19(2,3)4/h9-10,12-13,20H,5-8,11,14-15H2,1-4H3,(H,21,22)
InChIKeyRRJGSQGXMXHBQD-UHFFFAOYSA-N
MW320.48 g/mol
LogP5.09
Rot. Bonds9

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

tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate (PubChem CID 107247253) has the molecular formula C19H32N2O2 and a molecular weight of 320.48 g/mol. Its IUPAC name is tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate
PubChem CID107247253
Molecular FormulaC19H32N2O2
Molecular Weight320.48 g/mol
Exact Mass320.25
IUPAC Nametert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate
SMILESCCCCCCCNc1ccccc1CNC(=O)OC(C)(C)C
InChIInChI=1S/C19H32N2O2/c1-5-6-7-8-11-14-20-17-13-10-9-12-16(17)15-21-18(22)23-19(2,3)4/h9-10,12-13,20H,5-8,11,14-15H2,1-4H3,(H,21,22)
InChIKeyRRJGSQGXMXHBQD-UHFFFAOYSA-N
XLogP5.09
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.48
LogP ≤ 55.09
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-(pentylamino)phenyl]methyl]carbamate
CID 107247163
tert-butyl N-[[2-(3-methylbutylamino)phenyl]methyl]carbamate
CID 107247162
tert-butyl N-[[2-(prop-2-ynylamino)phenyl]methyl]carbamate
CID 107247229
tert-butyl N-[[2-(cyclopropylamino)phenyl]methyl]carbamate
CID 107247266
tert-butyl N-[[2-(2-oxohexyl)phenyl]methyl]carbamate
CID 165353198
tert-butyl N-[[2-(prop-2-enylamino)phenyl]methyl]carbamate
CID 101342839
2-[2-(heptylamino)phenyl]-N-methylacetamide
CID 43692231
tert-butyl N-[[2-(ethylaminomethyl)phenyl]methyl]carbamate
CID 107248645
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
tert-butyl N-[[2-(oxan-4-ylamino)phenyl]methyl]carbamate
CID 107247276
tert-butyl N-[3-[2-(2-hydroxyethylamino)phenyl]propyl]carbamate
CID 123143474
tert-butyl N-nonylcarbamate;ethane
CID 168941348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate (CID 107247253) is tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate is CCCCCCCNc1ccccc1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate?
The InChIKey is RRJGSQGXMXHBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2O2/c1-5-6-7-8-11-14-20-17-13-10-9-12-16(17)15-21-18(22)23-19(2,3)4/h9-10,12-13,20H,5-8,11,14-15H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate?
tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate has a molecular weight of 320.48 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-(heptylamino)phenyl]methyl]carbamate is sourced from PubChem (CID 107247253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).