tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate

C16H26N2O4 — CID 66552517

IUPACtert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
SMILESCOc1cc(C(C)N)ccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4/c1-11(17)12-6-7-13(14(10-12)20-5)21-9-8-18-15(19)22-16(2,3)4/h6-7,10-11H,8-9,17H2,1-5H3,(H,18,19)
InChIKeyIWLXILJWDMSHSR-UHFFFAOYSA-N
MW310.39 g/mol
LogP2.62
Rot. Bonds6

About tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate

tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate (PubChem CID 66552517) has the molecular formula C16H26N2O4 and a molecular weight of 310.39 g/mol. Its IUPAC name is tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
PubChem CID66552517
Molecular FormulaC16H26N2O4
Molecular Weight310.39 g/mol
Exact Mass310.19
IUPAC Nametert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate
SMILESCOc1cc(C(C)N)ccc1OCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H26N2O4/c1-11(17)12-6-7-13(14(10-12)20-5)21-9-8-18-15(19)22-16(2,3)4/h6-7,10-11H,8-9,17H2,1-5H3,(H,18,19)
InChIKeyIWLXILJWDMSHSR-UHFFFAOYSA-N
XLogP2.62
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 52.62
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-[2-[2-methoxy-4-[(1E,6E)-7-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenyl]-4-methyl-3,5-dioxohepta-1,6-dienyl]phenoxy]ethyl]carbamate
CID 126635920
(1R)-1-[3-methoxy-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]ethanamine
CID 103939561
tert-butyl N-[3-[1-(3-methoxy-4-pentoxyphenyl)ethylamino]-3-oxopropyl]carbamate
CID 55747253
tert-butyl N-[2-[4-[(1E,6E)-7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenoxy]ethyl]carbamate
CID 126613894
2-[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]-N-(3-methoxypropyl)acetamide
CID 63366894
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-N-methylpropanamide
CID 78936627
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812
3-[4-[(1S)-1-aminoethyl]-2-methoxyphenoxy]-2,2-dimethylpropanoic acid
CID 79629501
tert-butyl N-[[3-methoxy-4-[2-(methylamino)ethoxy]phenyl]methyl]carbamate
CID 10710098
tert-butyl N-[3-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 146196773
2-[4-[(1R)-1-aminoethyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 30120639
1-[4-(1-aminoethyl)-2-methoxyphenoxy]-2-methylpropan-2-ol
CID 60879775

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate (CID 66552517) is tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate is COc1cc(C(C)N)ccc1OCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate?
The InChIKey is IWLXILJWDMSHSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O4/c1-11(17)12-6-7-13(14(10-12)20-5)21-9-8-18-15(19)22-16(2,3)4/h6-7,10-11H,8-9,17H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate has a molecular weight of 310.39 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-(1-aminoethyl)-2-methoxyphenoxy]ethyl]carbamate is sourced from PubChem (CID 66552517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).