(1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine

C22H31N3O — CID 97256225

IUPAC(1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
SMILESCOc1ccc(C)cc1[C@@H](C)NCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H31N3O/c1-17-5-10-22(26-4)21(15-17)18(2)23-16-19-6-8-20(9-7-19)25-13-11-24(3)12-14-25/h5-10,15,18,23H,11-14,16H2,1-4H3/t18-/m1/s1
InChIKeyMUIGABYLDRJCDN-GOSISDBHSA-N
MW353.51 g/mol
LogP3.61
Rot. Bonds6

About (1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine

(1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine (PubChem CID 97256225) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is (1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
PubChem CID97256225
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Name(1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine
SMILESCOc1ccc(C)cc1[C@@H](C)NCc1ccc(N2CCN(C)CC2)cc1
InChIInChI=1S/C22H31N3O/c1-17-5-10-22(26-4)21(15-17)18(2)23-16-19-6-8-20(9-7-19)25-13-11-24(3)12-14-25/h5-10,15,18,23H,11-14,16H2,1-4H3/t18-/m1/s1
InChIKeyMUIGABYLDRJCDN-GOSISDBHSA-N
XLogP3.61
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(2-methoxy-5-methylphenyl)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 43178128
N-benzyl-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43177527
1-(2-methoxy-5-methylphenyl)-N-(thiophen-3-ylmethyl)ethanamine
CID 43225409
N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]propan-2-amine
CID 43280408
N-[(1-ethylpyrrol-3-yl)methyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 66400523
1-(2-methoxy-5-methylphenyl)-N-(2-piperidin-1-ylethyl)ethanamine
CID 60695784
1-(2-methoxy-5-methylphenyl)-N-[(2-methoxy-4-pyridinyl)methyl]ethanamine
CID 62992014
N-[(2,4-dimethylphenyl)methyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 43225415
1-(2-methoxyphenyl)-N-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]ethanamine
CID 75382614
2-(2-methoxy-5-methylphenyl)-2-(4-methylpiperazin-1-yl)ethanamine
CID 82303447
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-piperidin-1-ylpropan-1-amine
CID 43098922
1-(2-methoxy-5-methylphenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
CID 54895459

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine?
The IUPAC name of (1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine (CID 97256225) is (1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine.
What is the SMILES notation for (1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine?
The canonical SMILES for (1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine is COc1ccc(C)cc1[C@@H](C)NCc1ccc(N2CCN(C)CC2)cc1.
What is the InChIKey of (1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine?
The InChIKey is MUIGABYLDRJCDN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H31N3O/c1-17-5-10-22(26-4)21(15-17)18(2)23-16-19-6-8-20(9-7-19)25-13-11-24(3)12-14-25/h5-10,15,18,23H,11-14,16H2,1-4H3/t18-/m1/s1.
What are the key properties of (1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine?
(1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine has a molecular weight of 353.51 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(2-methoxy-5-methylphenyl)-N-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]ethanamine is sourced from PubChem (CID 97256225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).