2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline

C29H39N5O2 — CID 143641498

IUPAC2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline
SMILESCNc1cccc(N2CCN(C)CC2)c1.Cc1cc(-c2cccc(N)c2O)ccc1N1CCOCC1
InChIInChI=1S/C17H20N2O2.C12H19N3/c1-12-11-13(14-3-2-4-15(18)17(14)20)5-6-16(12)19-7-9-21-10-8-19;1-13-11-4-3-5-12(10-11)15-8-6-14(2)7-9-15/h2-6,11,20H,7-10,18H2,1H3;3-5,10,13H,6-9H2,1-2H3
InChIKeyLKRXRKHGNGKZLH-UHFFFAOYSA-N
MW489.66 g/mol
LogP4.27
Rot. Bonds4

About 2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline

2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline (PubChem CID 143641498) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline.

Molecular Properties

Compound Name2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline
PubChem CID143641498
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline
SMILESCNc1cccc(N2CCN(C)CC2)c1.Cc1cc(-c2cccc(N)c2O)ccc1N1CCOCC1
InChIInChI=1S/C17H20N2O2.C12H19N3/c1-12-11-13(14-3-2-4-15(18)17(14)20)5-6-16(12)19-7-9-21-10-8-19;1-13-11-4-3-5-12(10-11)15-8-6-14(2)7-9-15/h2-6,11,20H,7-10,18H2,1H3;3-5,10,13H,6-9H2,1-2H3
InChIKeyLKRXRKHGNGKZLH-UHFFFAOYSA-N
XLogP4.27
TPSA77.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.66
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(3-aminophenyl)phenol;N-methyl-4-morpholin-4-ylaniline
CID 143641437
2-amino-6-[3-methyl-4-(methylsulfanylmethyl)phenyl]phenol;4-(4-cyclopropylpiperazin-1-yl)-N,3-dimethylaniline
CID 143641506
4-(4-methylpiperazin-1-yl)-N-(3-morpholin-4-ylphenyl)benzamide
CID 142713208
3-methyl-4-morpholin-4-ylaniline
CID 10607787
4-methyl-5-morpholin-4-ylbenzene-1,2-diamine
CID 54371307
N-ethyl-3-morpholin-4-ylaniline
CID 22605665
3-(2-morpholin-4-ylphenyl)phenol
CID 173316588
1-[4-(4-methylpiperazin-1-yl)phenyl]-2-(4-morpholin-4-ylphenyl)hydrazine
CID 123306233
ethane;3-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 170593153
1-methyl-4-[3-(4-methylthiophen-3-yl)phenyl]piperazine
CID 141166517
2-N-methyl-4-[4-(4-methylpiperazin-1-yl)phenyl]benzene-1,2-diamine
CID 167284954
2,2-dimethyl-N-(3-morpholin-4-ylphenyl)propanamide
CID 47342308

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline?
The IUPAC name of 2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline (CID 143641498) is 2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline.
What is the SMILES notation for 2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline?
The canonical SMILES for 2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline is CNc1cccc(N2CCN(C)CC2)c1.Cc1cc(-c2cccc(N)c2O)ccc1N1CCOCC1.
What is the InChIKey of 2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline?
The InChIKey is LKRXRKHGNGKZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2.C12H19N3/c1-12-11-13(14-3-2-4-15(18)17(14)20)5-6-16(12)19-7-9-21-10-8-19;1-13-11-4-3-5-12(10-11)15-8-6-14(2)7-9-15/h2-6,11,20H,7-10,18H2,1H3;3-5,10,13H,6-9H2,1-2H3.
What are the key properties of 2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline?
2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline has a molecular weight of 489.66 g/mol, XLogP of 4.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(3-methyl-4-morpholin-4-ylphenyl)phenol;N-methyl-3-(4-methylpiperazin-1-yl)aniline is sourced from PubChem (CID 143641498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).