tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate

C19H28N2O3 — CID 68960838

IUPACtert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate
SMILESC=C(C)c1cc(N)c(OC)c(CN(C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C19H28N2O3/c1-12(2)13-9-14(17(23-6)16(20)10-13)11-21(15-7-8-15)18(22)24-19(3,4)5/h9-10,15H,1,7-8,11,20H2,2-6H3
InChIKeyPKTIFMADJKXGRB-UHFFFAOYSA-N
MW332.44 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate

tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate (PubChem CID 68960838) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate
PubChem CID68960838
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Nametert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate
SMILESC=C(C)c1cc(N)c(OC)c(CN(C(=O)OC(C)(C)C)C2CC2)c1
InChIInChI=1S/C19H28N2O3/c1-12(2)13-9-14(17(23-6)16(20)10-13)11-21(15-7-8-15)18(22)24-19(3,4)5/h9-10,15H,1,7-8,11,20H2,2-6H3
InChIKeyPKTIFMADJKXGRB-UHFFFAOYSA-N
XLogP4.21
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate (CID 68960838) is tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate is C=C(C)c1cc(N)c(OC)c(CN(C(=O)OC(C)(C)C)C2CC2)c1.
What is the InChIKey of tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate?
The InChIKey is PKTIFMADJKXGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-12(2)13-9-14(17(23-6)16(20)10-13)11-21(15-7-8-15)18(22)24-19(3,4)5/h9-10,15H,1,7-8,11,20H2,2-6H3.
What are the key properties of tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate?
tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate has a molecular weight of 332.44 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-amino-2-methoxy-5-prop-1-en-2-ylphenyl)methyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 68960838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).