(1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine

C28H29NO3S — CID 122422057

IUPAC(1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine
SMILESCOc1cccc([C@@H](C)NC(C)c2cc(-c3ccc(S(C)(=O)=O)cc3)c3ccccc3c2)c1
InChIInChI=1S/C28H29NO3S/c1-19(22-9-7-10-25(17-22)32-3)29-20(2)24-16-23-8-5-6-11-27(23)28(18-24)21-12-14-26(15-13-21)33(4,30)31/h5-20,29H,1-4H3/t19-,20?/m1/s1
InChIKeyFZBURZXTHPQQBY-FIWHBWSRSA-N
MW459.61 g/mol
LogP6.33
Rot. Bonds7

About (1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine

(1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine (PubChem CID 122422057) has the molecular formula C28H29NO3S and a molecular weight of 459.61 g/mol. Its IUPAC name is (1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine
PubChem CID122422057
Molecular FormulaC28H29NO3S
Molecular Weight459.61 g/mol
Exact Mass459.19
IUPAC Name(1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine
SMILESCOc1cccc([C@@H](C)NC(C)c2cc(-c3ccc(S(C)(=O)=O)cc3)c3ccccc3c2)c1
InChIInChI=1S/C28H29NO3S/c1-19(22-9-7-10-25(17-22)32-3)29-20(2)24-16-23-8-5-6-11-27(23)28(18-24)21-12-14-26(15-13-21)33(4,30)31/h5-20,29H,1-4H3/t19-,20?/m1/s1
InChIKeyFZBURZXTHPQQBY-FIWHBWSRSA-N
XLogP6.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(3-methoxyphenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81376233
N-[1-(3-methoxyphenyl)ethyl]naphthalene-1-sulfonamide
CID 3805772
4-[1-[1-(3-methoxyphenyl)ethylamino]ethyl]phenol
CID 60944294
(1R)-N-[1-(3-fluoro-4-methylphenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 81382610
(2S)-2-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]propanoic acid
CID 94212365
2-chloro-5-[3-[[1-(3-methoxyphenyl)ethylamino]methyl]naphthalen-1-yl]benzoic acid
CID 122422028
2-chloro-5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]benzoic acid
CID 122422026
N-(3-chlorophenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]acetamide;hydrochloride
CID 122422154
(1S)-N-[(1R)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318714
(1S)-N-[(1S)-1-(3-bromophenyl)ethyl]-1-(3-methoxyphenyl)ethanamine
CID 93318712
3-[5-[3-[[[(1R)-1-(3-methoxyphenyl)ethyl]amino]methyl]naphthalen-1-yl]-2-methylphenyl]propanoic acid
CID 144798669
2-[[3-fluoro-5-[3-[1-[[(1R)-1-(3-fluoro-5-methoxyphenyl)ethyl]amino]ethyl]naphthalen-1-yl]phenyl]methyl]-3-methylbutanoic acid
CID 122422152

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine?
The IUPAC name of (1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine (CID 122422057) is (1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine.
What is the SMILES notation for (1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine?
The canonical SMILES for (1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine is COc1cccc([C@@H](C)NC(C)c2cc(-c3ccc(S(C)(=O)=O)cc3)c3ccccc3c2)c1.
What is the InChIKey of (1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine?
The InChIKey is FZBURZXTHPQQBY-FIWHBWSRSA-N. The full InChI is InChI=1S/C28H29NO3S/c1-19(22-9-7-10-25(17-22)32-3)29-20(2)24-16-23-8-5-6-11-27(23)28(18-24)21-12-14-26(15-13-21)33(4,30)31/h5-20,29H,1-4H3/t19-,20?/m1/s1.
What are the key properties of (1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine?
(1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine has a molecular weight of 459.61 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-methoxyphenyl)-N-[1-[4-(4-methylsulfonylphenyl)naphthalen-2-yl]ethyl]ethanamine is sourced from PubChem (CID 122422057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).