N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline

C36H44N4O3 — CID 158811908

IUPACN-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
SMILESCOc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cc1.Cc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cc1
InChIInChI=1S/C18H22N2O2.C18H22N2O/c1-21-17-8-2-14(3-9-17)12-20-16-6-4-15(5-7-16)18-13-19-10-11-22-18;1-14-2-4-15(5-3-14)12-20-17-8-6-16(7-9-17)18-13-19-10-11-21-18/h2-9,18-20H,10-13H2,1H3;2-9,18-20H,10-13H2,1H3/t2*18-/m11/s1
InChIKeyIUUJTDWJOJKKJW-BJRQBULFSA-N
MW580.77 g/mol
LogP6.24
Rot. Bonds9

About N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline

N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline (PubChem CID 158811908) has the molecular formula C36H44N4O3 and a molecular weight of 580.77 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
PubChem CID158811908
Molecular FormulaC36H44N4O3
Molecular Weight580.77 g/mol
Exact Mass580.34
IUPAC NameN-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
SMILESCOc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cc1.Cc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cc1
InChIInChI=1S/C18H22N2O2.C18H22N2O/c1-21-17-8-2-14(3-9-17)12-20-16-6-4-15(5-7-16)18-13-19-10-11-22-18;1-14-2-4-15(5-3-14)12-20-17-8-6-16(7-9-17)18-13-19-10-11-21-18/h2-9,18-20H,10-13H2,1H3;2-9,18-20H,10-13H2,1H3/t2*18-/m11/s1
InChIKeyIUUJTDWJOJKKJW-BJRQBULFSA-N
XLogP6.24
TPSA75.81 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.77
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-Methoxy-phenyl)-2-(4-phenyl-piperazin-1-yl)-ethyl]-(2-p-tolyl-ethyl)-amine
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CID 9826726
N-[(4-methoxyphenyl)methyl]-2-[(2S)-4-(4-methylphenyl)-2-phenylpiperazin-1-yl]ethanamine
CID 45488263
2-morpholin-4-yl-N-[4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenyl]acetamide
CID 162658904
4-[(E)-1-[4-(2-morpholin-4-ylethoxy)phenyl]-2-phenylbut-1-enyl]-N-(2-morpholin-4-ylethyl)aniline
CID 162673587
(4-Methoxy-benzyl)-(4-morpholin-4-yl-phenyl)-amine
CID 2268617
4-[(2S)-morpholin-2-yl]-N-[[4-(trifluoromethoxy)phenyl]methyl]aniline
CID 68325652
N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
CID 68325799
N'-ethyl-N-[4-[[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]methyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 11181553
N'-ethyl-N-[4-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 11204682
Benzenemethanamine, 4-(phenylmethoxy)-N-(4-(4-phenyl-1-piperazinyl)phenyl)-
CID 3061257
N'-ethyl-N-[4-[2-[4-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]phenyl]ethyl]phenyl]-N'-[(2-methoxyphenyl)methyl]hexane-1,6-diamine
CID 11434003

Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline (CID 158811908) is N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline?
The canonical SMILES for N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline is COc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cc1.Cc1ccc(CNc2ccc([C@H]3CNCCO3)cc2)cc1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline?
The InChIKey is IUUJTDWJOJKKJW-BJRQBULFSA-N. The full InChI is InChI=1S/C18H22N2O2.C18H22N2O/c1-21-17-8-2-14(3-9-17)12-20-16-6-4-15(5-7-16)18-13-19-10-11-22-18;1-14-2-4-15(5-3-14)12-20-17-8-6-16(7-9-17)18-13-19-10-11-21-18/h2-9,18-20H,10-13H2,1H3;2-9,18-20H,10-13H2,1H3/t2*18-/m11/s1.
What are the key properties of N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline?
N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline has a molecular weight of 580.77 g/mol, XLogP of 6.24, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline;N-[(4-methylphenyl)methyl]-4-[(2S)-morpholin-2-yl]aniline is sourced from PubChem (CID 158811908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).