2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine

C27H30N2O2 — CID 124822309

IUPAC2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine
SMILESCOc1ccc(CCNCc2cn(Cc3ccccc3C)c3ccccc23)cc1OC
InChIInChI=1S/C27H30N2O2/c1-20-8-4-5-9-22(20)18-29-19-23(24-10-6-7-11-25(24)29)17-28-15-14-21-12-13-26(30-2)27(16-21)31-3/h4-13,16,19,28H,14-15,17-18H2,1-3H3
InChIKeyULPLRVQVNRLRRL-UHFFFAOYSA-N
MW414.55 g/mol
LogP5.35
Rot. Bonds9

About 2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine

2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine (PubChem CID 124822309) has the molecular formula C27H30N2O2 and a molecular weight of 414.55 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine
PubChem CID124822309
Molecular FormulaC27H30N2O2
Molecular Weight414.55 g/mol
Exact Mass414.23
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine
SMILESCOc1ccc(CCNCc2cn(Cc3ccccc3C)c3ccccc23)cc1OC
InChIInChI=1S/C27H30N2O2/c1-20-8-4-5-9-22(20)18-29-19-23(24-10-6-7-11-25(24)29)17-28-15-14-21-12-13-26(30-2)27(16-21)31-3/h4-13,16,19,28H,14-15,17-18H2,1-3H3
InChIKeyULPLRVQVNRLRRL-UHFFFAOYSA-N
XLogP5.35
TPSA35.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.55
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine;oxalic acid
CID 17367721
N-[[1-[(4-fluorophenyl)methyl]indol-3-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 124825077
N-[[1-[(2-chlorophenyl)methyl]indol-3-yl]methyl]-2-(2-methoxyphenyl)ethanamine
CID 17207496
3-benzyl-1-[(3,4-dimethoxyphenyl)methyl]indole
CID 53474780
N-[(2-bromophenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 2163807
N-[(1-benzylindol-3-yl)methyl]-1-(2-methoxyphenyl)methanamine
CID 124818287
(2S)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]-4-phenylbutan-2-amine
CID 124822546
N-[[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methyl]-1-(2-methoxyphenyl)methanamine
CID 17208320
2-(3,4-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine;oxalic acid
CID 90486198
2-(3,4-dimethoxyphenyl)-N-[(2-methoxynaphthalen-1-yl)methyl]ethanamine
CID 5158918
2-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]ethanamine
CID 39357471
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111213210

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine (CID 124822309) is 2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine is COc1ccc(CCNCc2cn(Cc3ccccc3C)c3ccccc23)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine?
The InChIKey is ULPLRVQVNRLRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O2/c1-20-8-4-5-9-22(20)18-29-19-23(24-10-6-7-11-25(24)29)17-28-15-14-21-12-13-26(30-2)27(16-21)31-3/h4-13,16,19,28H,14-15,17-18H2,1-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine?
2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine has a molecular weight of 414.55 g/mol, XLogP of 5.35, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[[1-[(2-methylphenyl)methyl]indol-3-yl]methyl]ethanamine is sourced from PubChem (CID 124822309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).