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

C20H26N2O2 — CID 166633231

IUPACN,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(C[C@H]2COc3ccccc3N2C)cc1
InChIInChI=1S/C20H26N2O2/c1-21(2)12-13-23-18-10-8-16(9-11-18)14-17-15-24-20-7-5-4-6-19(20)22(17)3/h4-11,17H,12-15H2,1-3H3/t17-/m0/s1
InChIKeyARZHZIKAJNHQGS-KRWDZBQOSA-N
MW326.44 g/mol
LogP3.07
Rot. Bonds6

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

N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine (PubChem CID 166633231) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine
PubChem CID166633231
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC NameN,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine
SMILESCN(C)CCOc1ccc(C[C@H]2COc3ccccc3N2C)cc1
InChIInChI=1S/C20H26N2O2/c1-21(2)12-13-23-18-10-8-16(9-11-18)14-17-15-24-20-7-5-4-6-19(20)22(17)3/h4-11,17H,12-15H2,1-3H3/t17-/m0/s1
InChIKeyARZHZIKAJNHQGS-KRWDZBQOSA-N
XLogP3.07
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine (CID 166633231) is N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine is CN(C)CCOc1ccc(C[C@H]2COc3ccccc3N2C)cc1.
What is the InChIKey of N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine?
The InChIKey is ARZHZIKAJNHQGS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-21(2)12-13-23-18-10-8-16(9-11-18)14-17-15-24-20-7-5-4-6-19(20)22(17)3/h4-11,17H,12-15H2,1-3H3/t17-/m0/s1.
What are the key properties of N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine?
N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine has a molecular weight of 326.44 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[4-[[(3S)-4-methyl-2,3-dihydro-1,4-benzoxazin-3-yl]methyl]phenoxy]ethanamine is sourced from PubChem (CID 166633231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).