tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate

C17H24BrNO3 — CID 157284369

IUPACtert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC1CCOc2cc(Br)ccc21
InChIInChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-9-4-5-12-8-10-21-15-11-13(18)6-7-14(12)15/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,19,20)
InChIKeyHUAJVVIIWPGQMQ-UHFFFAOYSA-N
MW370.29 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate

tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate (PubChem CID 157284369) has the molecular formula C17H24BrNO3 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate
PubChem CID157284369
Molecular FormulaC17H24BrNO3
Molecular Weight370.29 g/mol
Exact Mass369.09
IUPAC Nametert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC1CCOc2cc(Br)ccc21
InChIInChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-9-4-5-12-8-10-21-15-11-13(18)6-7-14(12)15/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,19,20)
InChIKeyHUAJVVIIWPGQMQ-UHFFFAOYSA-N
XLogP4.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate 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-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate (CID 157284369) is tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate is CC(C)(C)OC(=O)NCCCC1CCOc2cc(Br)ccc21.
What is the InChIKey of tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate?
The InChIKey is HUAJVVIIWPGQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-9-4-5-12-8-10-21-15-11-13(18)6-7-14(12)15/h6-7,11-12H,4-5,8-10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate?
tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate has a molecular weight of 370.29 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(7-bromo-3,4-dihydro-2H-chromen-4-yl)propyl]carbamate is sourced from PubChem (CID 157284369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).