tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate

C18H31N3O3 — CID 131008134

IUPACtert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate
SMILESCN(CCOCc1ccccc1)C(CN)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-18(2,3)24-17(22)20-13-16(12-19)21(4)10-11-23-14-15-8-6-5-7-9-15/h5-9,16H,10-14,19H2,1-4H3,(H,20,22)
InChIKeyAVOALARTPWZFSV-UHFFFAOYSA-N
MW337.46 g/mol
LogP1.99
Rot. Bonds9

About tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate

tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate (PubChem CID 131008134) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate
PubChem CID131008134
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Nametert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate
SMILESCN(CCOCc1ccccc1)C(CN)CNC(=O)OC(C)(C)C
InChIInChI=1S/C18H31N3O3/c1-18(2,3)24-17(22)20-13-16(12-19)21(4)10-11-23-14-15-8-6-5-7-9-15/h5-9,16H,10-14,19H2,1-4H3,(H,20,22)
InChIKeyAVOALARTPWZFSV-UHFFFAOYSA-N
XLogP1.99
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-amino-2-[(4-bromophenyl)methyl-methylamino]propyl]carbamate
CID 102729699
tert-butyl N-[4-amino-3-[benzyl(methyl)amino]-2-methylbutyl]carbamate
CID 130604556
tert-butyl N-[3-amino-2-[(4-fluorophenyl)methyl-methylamino]propyl]carbamate
CID 102729687
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
tert-butyl N-(2-hydroxyethyl)carbamate;tert-butyl N-(2-phenylmethoxyethyl)carbamate
CID 160954727
tert-butyl N-[3-amino-2-[furan-3-ylmethyl(methyl)amino]propyl]carbamate
CID 102729720
2-[methyl(2-phenylmethoxyethyl)amino]propanamide
CID 130767373
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
CID 122173606
tert-butyl N-[(2S,3R)-3-fluoro-2-hydroxy-4-phenylmethoxybutyl]carbamate
CID 140879382
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonyl-(2-phenylmethoxyethyl)amino]ethyl]-N-(2-phenylmethoxyethyl)carbamate
CID 140972219
tert-butyl N-(1-amino-1-oxo-4-phenylmethoxybutan-2-yl)carbamate
CID 85139690

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate (CID 131008134) is tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate is CN(CCOCc1ccccc1)C(CN)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate?
The InChIKey is AVOALARTPWZFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O3/c1-18(2,3)24-17(22)20-13-16(12-19)21(4)10-11-23-14-15-8-6-5-7-9-15/h5-9,16H,10-14,19H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate?
tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate has a molecular weight of 337.46 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-amino-2-[methyl(2-phenylmethoxyethyl)amino]propyl]carbamate is sourced from PubChem (CID 131008134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).