tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate

C18H28N2O2 — CID 70125787

IUPACtert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate
SMILESCc1ccc(C=CCC(C)N(C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C18H28N2O2/c1-13-10-11-15(12-16(13)19)9-7-8-14(2)20(6)17(21)22-18(3,4)5/h7,9-12,14H,8,19H2,1-6H3
InChIKeyINXUEPKRQPNNKW-UHFFFAOYSA-N
MW304.43 g/mol
LogP4.24
Rot. Bonds4

About tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate

tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate (PubChem CID 70125787) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate
PubChem CID70125787
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Nametert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate
SMILESCc1ccc(C=CCC(C)N(C)C(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C18H28N2O2/c1-13-10-11-15(12-16(13)19)9-7-8-14(2)20(6)17(21)22-18(3,4)5/h7,9-12,14H,8,19H2,1-6H3
InChIKeyINXUEPKRQPNNKW-UHFFFAOYSA-N
XLogP4.24
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate (CID 70125787) is tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate is Cc1ccc(C=CCC(C)N(C)C(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate?
The InChIKey is INXUEPKRQPNNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13-10-11-15(12-16(13)19)9-7-8-14(2)20(6)17(21)22-18(3,4)5/h7,9-12,14H,8,19H2,1-6H3.
What are the key properties of tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate?
tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate has a molecular weight of 304.43 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(3-amino-4-methylphenyl)pent-4-en-2-yl]-N-methylcarbamate is sourced from PubChem (CID 70125787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).