4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline

C27H29N3O — CID 167466317

IUPAC4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline
SMILESCOc1cccc(CN(Cc2ccc3cccnc3c2)c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C27H29N3O/c1-29(2)18-21-10-13-25(14-11-21)30(19-22-6-4-8-26(16-22)31-3)20-23-9-12-24-7-5-15-28-27(24)17-23/h4-17H,18-20H2,1-3H3
InChIKeyXFMMRLKNYALNIV-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.51
Rot. Bonds8

About 4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline

4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline (PubChem CID 167466317) has the molecular formula C27H29N3O and a molecular weight of 411.55 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline
PubChem CID167466317
Molecular FormulaC27H29N3O
Molecular Weight411.55 g/mol
Exact Mass411.23
IUPAC Name4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline
SMILESCOc1cccc(CN(Cc2ccc3cccnc3c2)c2ccc(CN(C)C)cc2)c1
InChIInChI=1S/C27H29N3O/c1-29(2)18-21-10-13-25(14-11-21)30(19-22-6-4-8-26(16-22)31-3)20-23-9-12-24-7-5-15-28-27(24)17-23/h4-17H,18-20H2,1-3H3
InChIKeyXFMMRLKNYALNIV-UHFFFAOYSA-N
XLogP5.51
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.51
H-Bond Donors ≤ 50
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

N-[(3-methoxyphenyl)methyl]-2-(piperidin-1-ylmethyl)-N-(quinolin-7-ylmethyl)pyridin-4-amine
CID 167465398
N-[(3-methoxyphenyl)methyl]-4-(2-morpholin-4-ylethoxymethyl)-N-(quinolin-7-ylmethyl)aniline
CID 167466230
4-[(dimethylamino)methyl]-N-[(4-imidazol-1-ylphenyl)methyl]-N-[(3-methoxyphenyl)methyl]aniline
CID 167465619
N-[(3-methoxyphenyl)methyl]-4-methyl-N-(quinolin-6-ylmethyl)-1,3-oxazol-2-amine
CID 167466011
6-[(3-methoxyphenyl)methyl]quinoline
CID 172878073
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
2-hydroxy-N-[(4-methoxyphenyl)methyl]-N-quinolin-7-ylacetamide
CID 67173684
1-N,1-N,4-N,4-N-tetrakis[(4-methoxyphenyl)methyl]benzene-1,4-diamine
CID 21254489
1-N-ethyl-4-N,4-N-bis[(3-methoxyphenyl)methyl]-1-N-phenylbenzene-1,4-diamine
CID 70842745
3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline
CID 167466319
4-[(dimethylamino)methyl]-N,N-bis[(3-methoxyphenyl)methyl]-1,3-thiazol-2-amine
CID 167465546
ethane;1-(6-methoxynaphthalen-2-yl)-N,N-dimethylmethanamine
CID 142950158

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline (CID 167466317) is 4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline is COc1cccc(CN(Cc2ccc3cccnc3c2)c2ccc(CN(C)C)cc2)c1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline?
The InChIKey is XFMMRLKNYALNIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O/c1-29(2)18-21-10-13-25(14-11-21)30(19-22-6-4-8-26(16-22)31-3)20-23-9-12-24-7-5-15-28-27(24)17-23/h4-17H,18-20H2,1-3H3.
What are the key properties of 4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline?
4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline has a molecular weight of 411.55 g/mol, XLogP of 5.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[(3-methoxyphenyl)methyl]-N-(quinolin-7-ylmethyl)aniline is sourced from PubChem (CID 167466317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).