N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine

C22H27NO5 — CID 10430190

IUPACN-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine
SMILESCNCCc1c(OC)c(OC)c(OC)c2c1ccc1cc(OC)c(OC)cc12
InChIInChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3
InChIKeyVMIFHEUVQQHIOK-UHFFFAOYSA-N
MW385.46 g/mol
LogP3.80
Rot. Bonds8

About N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine

N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine (PubChem CID 10430190) has the molecular formula C22H27NO5 and a molecular weight of 385.46 g/mol. Its IUPAC name is N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine.

Molecular Properties

Compound NameN-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine
PubChem CID10430190
Molecular FormulaC22H27NO5
Molecular Weight385.46 g/mol
Exact Mass385.19
IUPAC NameN-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine
SMILESCNCCc1c(OC)c(OC)c(OC)c2c1ccc1cc(OC)c(OC)cc12
InChIInChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3
InChIKeyVMIFHEUVQQHIOK-UHFFFAOYSA-N
XLogP3.80
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine?
The IUPAC name of N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine (CID 10430190) is N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine.
What is the SMILES notation for N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine?
The canonical SMILES for N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine is CNCCc1c(OC)c(OC)c(OC)c2c1ccc1cc(OC)c(OC)cc12.
What is the InChIKey of N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine?
The InChIKey is VMIFHEUVQQHIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5/c1-23-10-9-15-14-8-7-13-11-17(24-2)18(25-3)12-16(13)19(14)21(27-5)22(28-6)20(15)26-4/h7-8,11-12,23H,9-10H2,1-6H3.
What are the key properties of N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine?
N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine has a molecular weight of 385.46 g/mol, XLogP of 3.80, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2,3,4,6,7-pentamethoxyphenanthren-1-yl)ethanamine is sourced from PubChem (CID 10430190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).