N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine

C17H25BrN2O — CID 102770301

IUPACN-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CCOC3CCCC32)c(Br)c1
InChIInChI=1S/C17H25BrN2O/c1-2-19-11-13-6-7-14(15(18)10-13)12-20-8-9-21-17-5-3-4-16(17)20/h6-7,10,16-17,19H,2-5,8-9,11-12H2,1H3
InChIKeyBOWBRZJDHKDZKV-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.31
Rot. Bonds5

About N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine

N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine (PubChem CID 102770301) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine
PubChem CID102770301
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC NameN-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine
SMILESCCNCc1ccc(CN2CCOC3CCCC32)c(Br)c1
InChIInChI=1S/C17H25BrN2O/c1-2-19-11-13-6-7-14(15(18)10-13)12-20-8-9-21-17-5-3-4-16(17)20/h6-7,10,16-17,19H,2-5,8-9,11-12H2,1H3
InChIKeyBOWBRZJDHKDZKV-UHFFFAOYSA-N
XLogP3.31
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine 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 N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine (CID 102770301) is N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine is CCNCc1ccc(CN2CCOC3CCCC32)c(Br)c1.
What is the InChIKey of N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine?
The InChIKey is BOWBRZJDHKDZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-2-19-11-13-6-7-14(15(18)10-13)12-20-8-9-21-17-5-3-4-16(17)20/h6-7,10,16-17,19H,2-5,8-9,11-12H2,1H3.
What are the key properties of N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine?
N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine has a molecular weight of 353.30 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine is sourced from PubChem (CID 102770301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).