2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate

C17H27NO4 — CID 91455636

IUPAC2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCOCCCOCc1ccccc1
InChIInChI=1S/C17H27NO4/c1-17(2,3)18-16(19)22-13-12-20-10-7-11-21-14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,18,19)
InChIKeyDUMYOQZKTRATSI-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.13
Rot. Bonds9

About 2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate

2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate (PubChem CID 91455636) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is 2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate.

Molecular Properties

Compound Name2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
PubChem CID91455636
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)OCCOCCCOCc1ccccc1
InChIInChI=1S/C17H27NO4/c1-17(2,3)18-16(19)22-13-12-20-10-7-11-21-14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,18,19)
InChIKeyDUMYOQZKTRATSI-UHFFFAOYSA-N
XLogP3.13
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.13
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

2-(2-phenylmethoxyethoxy)propyl N-tert-butylcarbamate
CID 90840160
tert-butyl N-[3-(3-phenylmethoxypropoxy)propyl]carbamate
CID 154638931
2-[2-[2-(3-phenylmethoxypropoxy)ethoxy]ethoxy]ethanamine
CID 139363224
2-phenylmethoxyethyl N-cyclopropylcarbamate
CID 141440519
4-phenylmethoxybutyl 2,2-dimethylpropanoate
CID 56837525
tert-butyl N-[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 140765220
1-tert-butyl-2-(4-phenylmethoxybutyl)guanidine
CID 111093625
butyl N-[5-[2-(2-phenylmethoxyethoxy)ethoxy]pentyl]carbamate
CID 156757449
2-(tert-butylcarbamoyloxy)ethyl N-tert-butylcarbamate
CID 176596941
2-phenylmethoxyethyl N-(2-aminoethyl)carbamate
CID 129321267
4-(2-phenylmethoxyethoxy)butanoic acid
CID 155072083
2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl N-tert-butylcarbamate
CID 129320050

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate?
The IUPAC name of 2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate (CID 91455636) is 2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate.
What is the SMILES notation for 2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate?
The canonical SMILES for 2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate is CC(C)(C)NC(=O)OCCOCCCOCc1ccccc1.
What is the InChIKey of 2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate?
The InChIKey is DUMYOQZKTRATSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-17(2,3)18-16(19)22-13-12-20-10-7-11-21-14-15-8-5-4-6-9-15/h4-6,8-9H,7,10-14H2,1-3H3,(H,18,19).
What are the key properties of 2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate?
2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate has a molecular weight of 309.41 g/mol, XLogP of 3.13, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylmethoxypropoxy)ethyl N-tert-butylcarbamate is sourced from PubChem (CID 91455636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).