3-(benzylamino)propyl tert-butyl carbonate

C15H23NO3 — CID 82533606

IUPAC3-(benzylamino)propyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCCCNCc1ccccc1
InChIInChI=1S/C15H23NO3/c1-15(2,3)19-14(17)18-11-7-10-16-12-13-8-5-4-6-9-13/h4-6,8-9,16H,7,10-12H2,1-3H3
InChIKeyYXAJFKFXWNBXJU-UHFFFAOYSA-N
MW265.35 g/mol
LogP3.12
Rot. Bonds6

About 3-(benzylamino)propyl tert-butyl carbonate

3-(benzylamino)propyl tert-butyl carbonate (PubChem CID 82533606) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is 3-(benzylamino)propyl tert-butyl carbonate.

Molecular Properties

Compound Name3-(benzylamino)propyl tert-butyl carbonate
PubChem CID82533606
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Name3-(benzylamino)propyl tert-butyl carbonate
SMILESCC(C)(C)OC(=O)OCCCNCc1ccccc1
InChIInChI=1S/C15H23NO3/c1-15(2,3)19-14(17)18-11-7-10-16-12-13-8-5-4-6-9-13/h4-6,8-9,16H,7,10-12H2,1-3H3
InChIKeyYXAJFKFXWNBXJU-UHFFFAOYSA-N
XLogP3.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-phenylpropyl carbonate
CID 24789021
tert-butyl N-[6-(benzylamino)hexyl]carbamate
CID 10913810
3-(benzylamino)propyl benzoate
CID 67562495
tert-butyl 3-(benzylamino)propanoate
CID 10776134
tert-butyl N-[2-(benzylamino)ethyl]carbamate;hydrochloride
CID 14418525
tert-butyl (2R)-4-(benzylamino)-2-methylbutanoate
CID 134965842
tert-butyl N-[2-(benzylamino)ethyl]-N-tert-butylcarbamate
CID 107444459
methyl 3-[3-(benzylamino)propoxy]propanoate
CID 106940927
tert-butyl N-[[3-[(benzylamino)methyl]phenyl]methyl]carbamate
CID 66616766
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
4-[3-(benzylamino)propoxy]-N-methylbutanamide
CID 114782847
tert-butyl 2-amino-2-[4-[[4-(phenylmethoxycarbonylamino)butylamino]methyl]phenyl]acetate
CID 66941322

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)propyl tert-butyl carbonate?
The IUPAC name of 3-(benzylamino)propyl tert-butyl carbonate (CID 82533606) is 3-(benzylamino)propyl tert-butyl carbonate.
What is the SMILES notation for 3-(benzylamino)propyl tert-butyl carbonate?
The canonical SMILES for 3-(benzylamino)propyl tert-butyl carbonate is CC(C)(C)OC(=O)OCCCNCc1ccccc1.
What is the InChIKey of 3-(benzylamino)propyl tert-butyl carbonate?
The InChIKey is YXAJFKFXWNBXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-15(2,3)19-14(17)18-11-7-10-16-12-13-8-5-4-6-9-13/h4-6,8-9,16H,7,10-12H2,1-3H3.
What are the key properties of 3-(benzylamino)propyl tert-butyl carbonate?
3-(benzylamino)propyl tert-butyl carbonate has a molecular weight of 265.35 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)propyl tert-butyl carbonate is sourced from PubChem (CID 82533606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).