N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine

C16H20N2O — CID 115420977

IUPACN-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine
SMILESCCCNCc1noc2c1CC(C)c1ccccc1-2
InChIInChI=1S/C16H20N2O/c1-3-8-17-10-15-14-9-11(2)12-6-4-5-7-13(12)16(14)19-18-15/h4-7,11,17H,3,8-10H2,1-2H3
InChIKeyCAZXMHBDONZITG-UHFFFAOYSA-N
MW256.35 g/mol
LogP3.50
Rot. Bonds4

About N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine

N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine (PubChem CID 115420977) has the molecular formula C16H20N2O and a molecular weight of 256.35 g/mol. Its IUPAC name is N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine
PubChem CID115420977
Molecular FormulaC16H20N2O
Molecular Weight256.35 g/mol
Exact Mass256.16
IUPAC NameN-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine
SMILESCCCNCc1noc2c1CC(C)c1ccccc1-2
InChIInChI=1S/C16H20N2O/c1-3-8-17-10-15-14-9-11(2)12-6-4-5-7-13(12)16(14)19-18-15/h4-7,11,17H,3,8-10H2,1-2H3
InChIKeyCAZXMHBDONZITG-UHFFFAOYSA-N
XLogP3.50
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)-5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazole
CID 115420984
(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methanamine
CID 115420975
N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-6-methylpyrimidin-4-yl]methyl]propan-1-amine
CID 64986210
N-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 115279659
N-[[3-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63247100
N-propyl-4,5-dihydrobenzo[g][1,2]benzoxazole-3-carboxamide
CID 5309634
N-[[5-(2-chlorophenyl)-1,2-oxazol-4-yl]methyl]propan-1-amine
CID 65239880
N-[[2-(2-chlorophenyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-1-amine
CID 62745500
N-[[2-(2-bromophenyl)-1,3-thiazol-4-yl]methyl]propan-1-amine
CID 54979038
1-methyl-3-methylidene-1,2-dihydroindene
CID 59797400
N-[[(1R,2S)-1-methyl-2,3-dihydro-1H-inden-2-yl]methyl]propan-1-amine
CID 124705292
N-[[5-(2-methylphenyl)-1,3-oxazol-2-yl]methyl]propan-1-amine
CID 65184233

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine (CID 115420977) is N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine is CCCNCc1noc2c1CC(C)c1ccccc1-2.
What is the InChIKey of N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine?
The InChIKey is CAZXMHBDONZITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O/c1-3-8-17-10-15-14-9-11(2)12-6-4-5-7-13(12)16(14)19-18-15/h4-7,11,17H,3,8-10H2,1-2H3.
What are the key properties of N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine?
N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine has a molecular weight of 256.35 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-4,5-dihydrobenzo[g][1,2]benzoxazol-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 115420977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).