tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate

C17H28N2O3 — CID 10979777

IUPACtert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate
SMILESCC(C)(C)OC(=O)N(CCCCCN)OCc1ccccc1
InChIInChI=1S/C17H28N2O3/c1-17(2,3)22-16(20)19(13-9-5-8-12-18)21-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,12-14,18H2,1-3H3
InChIKeyDHJOLNKVLZRNGD-UHFFFAOYSA-N
MW308.42 g/mol
LogP3.48
Rot. Bonds8

About tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate

tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate (PubChem CID 10979777) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate.

Molecular Properties

Compound Nametert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate
PubChem CID10979777
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Nametert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate
SMILESCC(C)(C)OC(=O)N(CCCCCN)OCc1ccccc1
InChIInChI=1S/C17H28N2O3/c1-17(2,3)22-16(20)19(13-9-5-8-12-18)21-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,12-14,18H2,1-3H3
InChIKeyDHJOLNKVLZRNGD-UHFFFAOYSA-N
XLogP3.48
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Dibenzyl hexane-1,6-diylbiscarbamate
CID 262042
Tert-butyl benzyloxy(5-(benzyloxy)pentyl)carbamate
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Benzyl tert-butyl ethane-1,2-diyldicarbamate
CID 381437
Benzyl (3-aminopropyl)carbamate
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US9579320, Example 467
CID 67477039
Carbamic acid, octyl-, (4-iodophenyl)methyl ester
CID 3051860
3-Aminoethyl-1-N-Cbz-pyrrolidine
CID 2756422
benzyl N-(5-aminopentyl)carbamate
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N-Carbobenzoxy-1,4-diaminobutane Hydrochloride
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate?
The IUPAC name of tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate (CID 10979777) is tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate.
What is the SMILES notation for tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate?
The canonical SMILES for tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate is CC(C)(C)OC(=O)N(CCCCCN)OCc1ccccc1.
What is the InChIKey of tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate?
The InChIKey is DHJOLNKVLZRNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-17(2,3)22-16(20)19(13-9-5-8-12-18)21-14-15-10-6-4-7-11-15/h4,6-7,10-11H,5,8-9,12-14,18H2,1-3H3.
What are the key properties of tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate?
tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate has a molecular weight of 308.42 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(5-aminopentyl)-N-phenylmethoxycarbamate is sourced from PubChem (CID 10979777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).