5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine

C26H27NO4 — CID 11091031

IUPAC5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine
SMILESCOc1ccc(CN(C)c2cc3ccccc3c3c(OC)c(OC)c(OC)cc23)cc1
InChIInChI=1S/C26H27NO4/c1-27(16-17-10-12-19(28-2)13-11-17)22-14-18-8-6-7-9-20(18)24-21(22)15-23(29-3)25(30-4)26(24)31-5/h6-15H,16H2,1-5H3
InChIKeyJOXHHSPEAMQLAE-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.66
Rot. Bonds7

About 5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine

5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine (PubChem CID 11091031) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine.

Molecular Properties

Compound Name5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine
PubChem CID11091031
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine
SMILESCOc1ccc(CN(C)c2cc3ccccc3c3c(OC)c(OC)c(OC)cc23)cc1
InChIInChI=1S/C26H27NO4/c1-27(16-17-10-12-19(28-2)13-11-17)22-14-18-8-6-7-9-20(18)24-21(22)15-23(29-3)25(30-4)26(24)31-5/h6-15H,16H2,1-5H3
InChIKeyJOXHHSPEAMQLAE-UHFFFAOYSA-N
XLogP5.66
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2,3,6-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine
CID 11091032
N-[(4-aminophenyl)methyl]-2,4-dimethoxy-N-methylaniline
CID 39371673
1-[2-[(4-methoxyphenyl)methyl-methylamino]phenyl]propan-1-one
CID 115994566
2,3,4,7-tetramethoxyphenanthrene
CID 11437978
2-(1H-indol-2-yl)-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 141394043
3-anthracen-9-yl-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 156612694
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
N-(3,4-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 24719654
2-(1-aminopropyl)-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 115994942
2-(bromomethyl)-4-fluoro-N-[(4-methoxyphenyl)methyl]-N-methylaniline
CID 107081022
4-bromo-N-[(4-methoxyphenyl)methyl]-N,2-dimethylaniline
CID 22042659
2-methoxy-5-[(4-methoxy-N-methylanilino)methyl]phenol
CID 82978512

Frequently Asked Questions

What is the IUPAC name of 5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine?
The IUPAC name of 5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine (CID 11091031) is 5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine.
What is the SMILES notation for 5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine?
The canonical SMILES for 5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine is COc1ccc(CN(C)c2cc3ccccc3c3c(OC)c(OC)c(OC)cc23)cc1.
What is the InChIKey of 5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine?
The InChIKey is JOXHHSPEAMQLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-27(16-17-10-12-19(28-2)13-11-17)22-14-18-8-6-7-9-20(18)24-21(22)15-23(29-3)25(30-4)26(24)31-5/h6-15H,16H2,1-5H3.
What are the key properties of 5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine?
5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine has a molecular weight of 417.51 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7-trimethoxy-N-[(4-methoxyphenyl)methyl]-N-methylphenanthren-9-amine is sourced from PubChem (CID 11091031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).