tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate

C16H27N3O3 — CID 107243446

IUPACtert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCCNCCCN)c1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)19-13-6-4-7-14(12-13)21-11-10-18-9-5-8-17/h4,6-7,12,18H,5,8-11,17H2,1-3H3,(H,19,20)
InChIKeyHJEPBEQTWHIARD-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.35
Rot. Bonds8

About tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate

tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate (PubChem CID 107243446) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate
PubChem CID107243446
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Nametert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(OCCNCCCN)c1
InChIInChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)19-13-6-4-7-14(12-13)21-11-10-18-9-5-8-17/h4,6-7,12,18H,5,8-11,17H2,1-3H3,(H,19,20)
InChIKeyHJEPBEQTWHIARD-UHFFFAOYSA-N
XLogP2.35
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.35
H-Bond Donors ≤ 53
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-ethoxyphenyl)carbamate
CID 17098158
tert-butyl N-[2-[3-(2-aminoethoxy)phenoxy]ethyl]carbamate
CID 156819756
tert-butyl N-[3-[2-(oxetan-3-ylamino)ethoxy]phenyl]carbamate
CID 107243444
tert-butyl N-[3-[3-(3-methylphenoxy)propylcarbamoyl]phenyl]carbamate
CID 24533397
tert-butyl N-[3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethoxy]phenyl]carbamate
CID 174211942
tert-butyl N-[3-[2-(oxolan-3-ylamino)ethoxy]phenyl]carbamate
CID 107243436
tert-butyl N-[4-[2-(propylamino)ethoxy]phenyl]carbamate
CID 107243405
tert-butyl N-[3-[2-[(6-oxo-1H-pyridine-3-carbonyl)amino]ethoxy]phenyl]carbamate
CID 110613457
tert-butyl N-[2-[[N-[2-(3-acetamidophenoxy)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111884423
tert-butyl N-[3-(3-bromophenoxy)propyl]carbamate
CID 68922177
N-[3-(2-aminoethoxy)phenyl]-3-methoxy-3-methylbutanamide
CID 103017298
tert-butyl N-[3-[2-[(2-chloro-5-nitrobenzoyl)amino]ethoxy]phenyl]carbamate
CID 139950398

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate (CID 107243446) is tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(OCCNCCCN)c1.
What is the InChIKey of tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate?
The InChIKey is HJEPBEQTWHIARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-16(2,3)22-15(20)19-13-6-4-7-14(12-13)21-11-10-18-9-5-8-17/h4,6-7,12,18H,5,8-11,17H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate?
tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate has a molecular weight of 309.41 g/mol, XLogP of 2.35, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-(3-aminopropylamino)ethoxy]phenyl]carbamate is sourced from PubChem (CID 107243446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).