(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine

C28H28N2O — CID 66551320

IUPAC(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine
SMILESCc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1
InChIInChI=1S/C28H28N2O/c1-20-14-16-23(17-15-20)30-19-24(31-28-13-6-5-12-27(28)30)18-29-21(2)25-11-7-9-22-8-3-4-10-26(22)25/h3-17,21,24,29H,18-19H2,1-2H3/t21-,24?/m1/s1
InChIKeyLVTORBHXSTVUMM-CILPGNKCSA-N
MW408.55 g/mol
LogP6.40
Rot. Bonds5

About (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine

(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine (PubChem CID 66551320) has the molecular formula C28H28N2O and a molecular weight of 408.55 g/mol. Its IUPAC name is (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine
PubChem CID66551320
Molecular FormulaC28H28N2O
Molecular Weight408.55 g/mol
Exact Mass408.22
IUPAC Name(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine
SMILESCc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1
InChIInChI=1S/C28H28N2O/c1-20-14-16-23(17-15-20)30-19-24(31-28-13-6-5-12-27(28)30)18-29-21(2)25-11-7-9-22-8-3-4-10-26(22)25/h3-17,21,24,29H,18-19H2,1-2H3/t21-,24?/m1/s1
InChIKeyLVTORBHXSTVUMM-CILPGNKCSA-N
XLogP6.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.55
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine with MolForge

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Related Compounds

N,N-dimethyl-4-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzamide
CID 77489021
ethyl 2-methyl-5-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550802
methyl 3-[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoate
CID 66550183
2-[[2-methyl-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]benzoyl]amino]acetic acid
CID 77489049
2-[4-[2-[2-(1-naphthalen-1-ylethylamino)ethyl]-2,3-dihydro-1,4-benzoxazin-4-yl]phenyl]acetic acid
CID 77488871
(1R)-N-[2-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazin-2-yl]ethyl]-1-naphthalen-1-ylethanamine
CID 66549119
(1R)-N-[[(2R)-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 164884131
N-(1-naphthalen-1-ylethyl)-4-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 77467355
4-methyl-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazine-6-carboxylic acid;hydrochloride
CID 66551911
5-[2-[(4S)-4-naphthalen-1-ylpentyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-2-propan-2-ylbenzoic acid;hydrochloride
CID 158400215
4-[4-(fluoromethyl)phenyl]-6-[[[(1S)-1-naphthalen-1-ylethyl]amino]methyl]morpholin-3-one
CID 122522388
[2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-2,3-dihydro-1,4-benzoxazin-4-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 66550717

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine (CID 66551320) is (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine is Cc1ccc(N2CC(CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)cc1.
What is the InChIKey of (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine?
The InChIKey is LVTORBHXSTVUMM-CILPGNKCSA-N. The full InChI is InChI=1S/C28H28N2O/c1-20-14-16-23(17-15-20)30-19-24(31-28-13-6-5-12-27(28)30)18-29-21(2)25-11-7-9-22-8-3-4-10-26(22)25/h3-17,21,24,29H,18-19H2,1-2H3/t21-,24?/m1/s1.
What are the key properties of (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine?
(1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine has a molecular weight of 408.55 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[4-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazin-2-yl]methyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 66551320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).