2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine

C20H26N2O2 — CID 82261842

IUPAC2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccccc1CNCCc1ccc2c(c1)NCC(C)(C)O2
InChIInChI=1S/C20H26N2O2/c1-20(2)14-22-17-12-15(8-9-19(17)24-20)10-11-21-13-16-6-4-5-7-18(16)23-3/h4-9,12,21-22H,10-11,13-14H2,1-3H3
InChIKeyKZXJJQFGXVBQIE-UHFFFAOYSA-N
MW326.44 g/mol
LogP3.61
Rot. Bonds6

About 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine

2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine (PubChem CID 82261842) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
PubChem CID82261842
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine
SMILESCOc1ccccc1CNCCc1ccc2c(c1)NCC(C)(C)O2
InChIInChI=1S/C20H26N2O2/c1-20(2)14-22-17-12-15(8-9-19(17)24-20)10-11-21-13-16-6-4-5-7-18(16)23-3/h4-9,12,21-22H,10-11,13-14H2,1-3H3
InChIKeyKZXJJQFGXVBQIE-UHFFFAOYSA-N
XLogP3.61
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)ethylamino]butan-1-ol
CID 82261854
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 2163807
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methoxyphenyl)ethanamine;oxalic acid
CID 17367665
2-(2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;hydrochloride
CID 121230760
2-(4-chloro-2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 46856354
1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17292771
N'-[(2-methoxyphenyl)methyl]-N-[[4-[4-[4-[[6-[(2-methoxyphenyl)methylamino]hexylamino]methyl]phenyl]phenyl]phenyl]methyl]hexane-1,6-diamine
CID 10930604
2-(1,3-benzodioxol-5-yl)-N-[(4,5-dimethoxy-2-nitrophenyl)methyl]ethanamine
CID 2054432
2-(2,4-dichlorophenyl)-N-[(2-methoxyphenyl)methyl]ethanamine
CID 2162369
4-[[2-(2-methoxyphenyl)ethylamino]methyl]-N,N-dimethylaniline;dihydrochloride
CID 17207419

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine?
The IUPAC name of 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine (CID 82261842) is 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine is COc1ccccc1CNCCc1ccc2c(c1)NCC(C)(C)O2.
What is the InChIKey of 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine?
The InChIKey is KZXJJQFGXVBQIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-20(2)14-22-17-12-15(8-9-19(17)24-20)10-11-21-13-16-6-4-5-7-18(16)23-3/h4-9,12,21-22H,10-11,13-14H2,1-3H3.
What are the key properties of 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine?
2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine has a molecular weight of 326.44 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3,4-dihydro-1,4-benzoxazin-6-yl)-N-[(2-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 82261842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).