tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate

C21H26N2O3 — CID 173253600

IUPACtert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate
SMILESCc1cccc(OCCc2ccc(N)cc2C=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H26N2O3/c1-15-6-5-7-19(12-15)25-11-10-16-8-9-18(22)13-17(16)14-23-20(24)26-21(2,3)4/h5-9,12-14H,10-11,22H2,1-4H3
InChIKeyUMLBCVQJXOWFIX-UHFFFAOYSA-N
MW354.45 g/mol
LogP4.55
Rot. Bonds5

About tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate

tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate (PubChem CID 173253600) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate
PubChem CID173253600
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate
SMILESCc1cccc(OCCc2ccc(N)cc2C=NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H26N2O3/c1-15-6-5-7-19(12-15)25-11-10-16-8-9-18(22)13-17(16)14-23-20(24)26-21(2,3)4/h5-9,12-14H,10-11,22H2,1-4H3
InChIKeyUMLBCVQJXOWFIX-UHFFFAOYSA-N
XLogP4.55
TPSA73.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[3-[2-[4-amino-2-[(2-methylpropan-2-yl)oxycarbonyliminomethyl]phenyl]ethoxy]-5-methylphenyl] 2-chlorobenzenesulfonate
CID 86584804
3-[4-(3-methylphenoxy)butoxy]aniline
CID 39109349
N-(4-aminophenyl)-N-methyl-3-(3-methylphenoxy)propanamide
CID 28894175
2-(3-aminophenyl)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 62499528
2-(3-methylphenoxy)ethyl butanoate
CID 13247559
N,2,2-trimethyl-N-[2-(3-methylphenoxy)ethyl]propanamide
CID 60676012
N,N-dimethyl-3-(3-methylphenoxy)propanamide
CID 60637097
2-[tert-butyl-[2-(3-methylphenoxy)ethyl]amino]acetic acid
CID 79269116
2-[2-(3-methylphenoxy)ethyl]pyrimidine-5-carboxylic acid
CID 82168732
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
tert-butyl 2-(3-methylphenoxy)propanoate
CID 66337727
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(3-methylphenoxy)butanamide
CID 134008156

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate (CID 173253600) is tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate is Cc1cccc(OCCc2ccc(N)cc2C=NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate?
The InChIKey is UMLBCVQJXOWFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15-6-5-7-19(12-15)25-11-10-16-8-9-18(22)13-17(16)14-23-20(24)26-21(2,3)4/h5-9,12-14H,10-11,22H2,1-4H3.
What are the key properties of tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate?
tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate has a molecular weight of 354.45 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-amino-2-[2-(3-methylphenoxy)ethyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 173253600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).