[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine

C17H26N2O — CID 114478734

IUPAC[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine
SMILESCc1cc(CN)ccc1CN1CCOC2CCCCC21
InChIInChI=1S/C17H26N2O/c1-13-10-14(11-18)6-7-15(13)12-19-8-9-20-17-5-3-2-4-16(17)19/h6-7,10,16-17H,2-5,8-9,11-12,18H2,1H3
InChIKeyGQGWFPJKDXNXGY-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.60
Rot. Bonds3

About [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine

[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine (PubChem CID 114478734) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine.

Molecular Properties

Compound Name[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine
PubChem CID114478734
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine
SMILESCc1cc(CN)ccc1CN1CCOC2CCCCC21
InChIInChI=1S/C17H26N2O/c1-13-10-14(11-18)6-7-15(13)12-19-8-9-20-17-5-3-2-4-16(17)19/h6-7,10,16-17H,2-5,8-9,11-12,18H2,1H3
InChIKeyGQGWFPJKDXNXGY-UHFFFAOYSA-N
XLogP2.60
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine with MolForge

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Related Compounds

[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-methylfuran-3-yl]methanamine
CID 55072059
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
CID 107113319
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-5-fluorobenzenecarbothioamide
CID 63293024
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
[3-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]methanamine
CID 114478531
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorobenzoic acid
CID 106699233
N-[[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-3-bromophenyl]methyl]ethanamine
CID 102770301
methyl 4-[[4-(aminomethyl)-2-methylphenyl]methyl]morpholine-3-carboxylate
CID 114478936
[4-[(2,6-dimethylpiperidin-1-yl)methyl]-3-methylphenyl]methanamine
CID 114478552
4-[(4-bromo-2-chlorophenyl)methyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 113228500
2-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)phenyl]acetohydrazide
CID 105351843
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2,6-dichloroaniline
CID 82833402

Frequently Asked Questions

What is the IUPAC name of [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine?
The IUPAC name of [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine (CID 114478734) is [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine.
What is the SMILES notation for [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine?
The canonical SMILES for [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine is Cc1cc(CN)ccc1CN1CCOC2CCCCC21.
What is the InChIKey of [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine?
The InChIKey is GQGWFPJKDXNXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-13-10-14(11-18)6-7-15(13)12-19-8-9-20-17-5-3-2-4-16(17)19/h6-7,10,16-17H,2-5,8-9,11-12,18H2,1H3.
What are the key properties of [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine?
[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine has a molecular weight of 274.41 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-3-methylphenyl]methanamine is sourced from PubChem (CID 114478734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).