tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate

C16H26N2O3 — CID 123160691

IUPACtert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
SMILESCNCc1ccccc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O3/c1-16(2,3)21-15(19)18-10-7-11-20-14-9-6-5-8-13(14)12-17-4/h5-6,8-9,17H,7,10-12H2,1-4H3,(H,18,19)
InChIKeyCKKLIXZUMFVGDH-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.70
Rot. Bonds7

About tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate

tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate (PubChem CID 123160691) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
PubChem CID123160691
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Nametert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate
SMILESCNCc1ccccc1OCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O3/c1-16(2,3)21-15(19)18-10-7-11-20-14-9-6-5-8-13(14)12-17-4/h5-6,8-9,17H,7,10-12H2,1-4H3,(H,18,19)
InChIKeyCKKLIXZUMFVGDH-UHFFFAOYSA-N
XLogP2.70
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[2-[3-(2-chlorophenoxy)propylcarbamoylamino]ethyl]carbamate
CID 108883686
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
tert-butyl N-[3-[[N-[(2-ethoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111881012
2-[11-[(2-methylpropan-2-yl)oxycarbonylamino]undecoxy]benzoic acid
CID 134353591
tert-butyl N-[(2-methoxyphenyl)methyl]carbamate;hydrochloride
CID 174676513
tert-butyl N-[3-[[N'-methyl-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]carbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111887336
tert-butyl N-[4-(2-cyano-3-hydroxyphenoxy)butyl]carbamate
CID 68838450
N,N-dimethyl-3-[2-(methylaminomethyl)phenoxy]propanamide
CID 54879203
tert-butyl N-[3-[2-(2-methoxyphenoxy)ethylamino]-3-oxopropyl]carbamate
CID 38455025
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914
tert-butyl N-[(2R)-3-[2-(2-hydroxyethoxy)phenyl]-2-methoxypropyl]carbamate
CID 58242020
methyl 2-[2-[2-(methylamino)ethoxy]phenyl]acetate
CID 117054245

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate (CID 123160691) is tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate is CNCc1ccccc1OCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate?
The InChIKey is CKKLIXZUMFVGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c1-16(2,3)21-15(19)18-10-7-11-20-14-9-6-5-8-13(14)12-17-4/h5-6,8-9,17H,7,10-12H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate?
tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate has a molecular weight of 294.39 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(methylaminomethyl)phenoxy]propyl]carbamate is sourced from PubChem (CID 123160691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).