tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate

C19H32N4O3 — CID 59362866

IUPACtert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(NCCN2CCCC2)c(N)c1
InChIInChI=1S/C19H32N4O3/c1-19(2,3)26-18(24)22-9-13-25-15-6-7-17(16(20)14-15)21-8-12-23-10-4-5-11-23/h6-7,14,21H,4-5,8-13,20H2,1-3H3,(H,22,24)
InChIKeyAYYBFOXSWSHUKF-UHFFFAOYSA-N
MW364.49 g/mol
LogP2.68
Rot. Bonds8

About tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate

tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate (PubChem CID 59362866) has the molecular formula C19H32N4O3 and a molecular weight of 364.49 g/mol. Its IUPAC name is tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate
PubChem CID59362866
Molecular FormulaC19H32N4O3
Molecular Weight364.49 g/mol
Exact Mass364.25
IUPAC Nametert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1ccc(NCCN2CCCC2)c(N)c1
InChIInChI=1S/C19H32N4O3/c1-19(2,3)26-18(24)22-9-13-25-15-6-7-17(16(20)14-15)21-8-12-23-10-4-5-11-23/h6-7,14,21H,4-5,8-13,20H2,1-3H3,(H,22,24)
InChIKeyAYYBFOXSWSHUKF-UHFFFAOYSA-N
XLogP2.68
TPSA88.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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CID 134180761
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4-bromo-1-N-(2-pyrrolidin-1-ylethyl)benzene-1,2-diamine
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tert-butyl N-[2-(2-pyrrolidin-1-ylethylamino)ethyl]carbamate
CID 19420462
tert-butyl N-[2-(1-aminoisoquinolin-7-yl)oxyethyl]carbamate
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tert-butyl N-[2-[6,7-bis(hydroxymethyl)naphthalen-2-yl]oxyethyl]carbamate
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tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
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CID 166176301

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate (CID 59362866) is tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1ccc(NCCN2CCCC2)c(N)c1.
What is the InChIKey of tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate?
The InChIKey is AYYBFOXSWSHUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3/c1-19(2,3)26-18(24)22-9-13-25-15-6-7-17(16(20)14-15)21-8-12-23-10-4-5-11-23/h6-7,14,21H,4-5,8-13,20H2,1-3H3,(H,22,24).
What are the key properties of tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate?
tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate has a molecular weight of 364.49 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-amino-4-(2-pyrrolidin-1-ylethylamino)phenoxy]ethyl]carbamate is sourced from PubChem (CID 59362866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).