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

C31H33NO2 — CID 166661434

IUPAC(1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine
SMILESCOCc1cc(C2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1C
InChIInChI=1S/C31H33NO2/c1-21-15-16-24(17-25(21)20-33-3)30-18-26(34-31-14-7-6-12-29(30)31)19-32-22(2)27-13-8-10-23-9-4-5-11-28(23)27/h4-17,22,26,30,32H,18-20H2,1-3H3/t22-,26-,30?/m1/s1
InChIKeyLUMINUQTNFFZTD-VBOLWYJRSA-N
MW451.61 g/mol
LogP6.93
Rot. Bonds7

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

(1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine (PubChem CID 166661434) has the molecular formula C31H33NO2 and a molecular weight of 451.61 g/mol. Its IUPAC name is (1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine.

Molecular Properties

Compound Name(1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine
PubChem CID166661434
Molecular FormulaC31H33NO2
Molecular Weight451.61 g/mol
Exact Mass451.25
IUPAC Name(1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine
SMILESCOCc1cc(C2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1C
InChIInChI=1S/C31H33NO2/c1-21-15-16-24(17-25(21)20-33-3)30-18-26(34-31-14-7-6-12-29(30)31)19-32-22(2)27-13-8-10-23-9-4-5-11-28(23)27/h4-17,22,26,30,32H,18-20H2,1-3H3/t22-,26-,30?/m1/s1
InChIKeyLUMINUQTNFFZTD-VBOLWYJRSA-N
XLogP6.93
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

methyl 2-methoxy-5-[2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 78161717
3-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 71730609
2-[[2-methyl-5-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoyl]amino]acetic acid;hydrochloride
CID 71730219
2-fluoro-4-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677327
2-[4-[(2R,4S)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenyl]propanoic acid
CID 126683755
2-[2-fluoro-5-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoic acid
CID 126683698
methyl 2-methyl-2-[3-[(2R,4S)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]phenoxy]propanoate
CID 138677292
2-fluoro-3-methyl-5-[(2S,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683852
3-methoxy-4-[(2R,4R)-2-[(1-naphthalen-1-ylethylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid;hydrochloride
CID 138677387
methyl 2-fluoro-5-[(2S,4R)-2-[2-[[(1R)-1-naphthalen-1-ylethyl]amino]ethyl]-3,4-dihydro-2H-chromen-4-yl]benzoate
CID 71730996
methyl 5-[(2R,4R)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate;methyl 5-[(2R,4S)-2-[[[(1R)-1-(4-fluoronaphthalen-1-yl)ethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]-2-methylbenzoate
CID 161065879
4-methoxy-2-methyl-3-[(2R,4R)-2-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3,4-dihydro-2H-chromen-4-yl]benzoic acid
CID 126683713

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine?
The IUPAC name of (1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine (CID 166661434) is (1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine.
What is the SMILES notation for (1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine?
The canonical SMILES for (1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine is COCc1cc(C2C[C@H](CN[C@H](C)c3cccc4ccccc34)Oc3ccccc32)ccc1C.
What is the InChIKey of (1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine?
The InChIKey is LUMINUQTNFFZTD-VBOLWYJRSA-N. The full InChI is InChI=1S/C31H33NO2/c1-21-15-16-24(17-25(21)20-33-3)30-18-26(34-31-14-7-6-12-29(30)31)19-32-22(2)27-13-8-10-23-9-4-5-11-28(23)27/h4-17,22,26,30,32H,18-20H2,1-3H3/t22-,26-,30?/m1/s1.
What are the key properties of (1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine?
(1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine has a molecular weight of 451.61 g/mol, XLogP of 6.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[[(2R)-4-[3-(methoxymethyl)-4-methylphenyl]-3,4-dihydro-2H-chromen-2-yl]methyl]-1-naphthalen-1-ylethanamine is sourced from PubChem (CID 166661434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).