N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine

C21H31NO — CID 166637129

IUPACN-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine
SMILESCOCCN(C)CC12CCCCC1(C)C=Cc1ccc(C)cc12
InChIInChI=1S/C21H31NO/c1-17-7-8-18-9-12-20(2)10-5-6-11-21(20,19(18)15-17)16-22(3)13-14-23-4/h7-9,12,15H,5-6,10-11,13-14,16H2,1-4H3
InChIKeyIHTXLFSDMXNNSV-UHFFFAOYSA-N
MW313.49 g/mol
LogP4.42
Rot. Bonds5

About N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine

N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine (PubChem CID 166637129) has the molecular formula C21H31NO and a molecular weight of 313.49 g/mol. Its IUPAC name is N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine.

Molecular Properties

Compound NameN-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine
PubChem CID166637129
Molecular FormulaC21H31NO
Molecular Weight313.49 g/mol
Exact Mass313.24
IUPAC NameN-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine
SMILESCOCCN(C)CC12CCCCC1(C)C=Cc1ccc(C)cc12
InChIInChI=1S/C21H31NO/c1-17-7-8-18-9-12-20(2)10-5-6-11-21(20,19(18)15-17)16-22(3)13-14-23-4/h7-9,12,15H,5-6,10-11,13-14,16H2,1-4H3
InChIKeyIHTXLFSDMXNNSV-UHFFFAOYSA-N
XLogP4.42
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine?
The IUPAC name of N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine (CID 166637129) is N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine.
What is the SMILES notation for N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine?
The canonical SMILES for N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine is COCCN(C)CC12CCCCC1(C)C=Cc1ccc(C)cc12.
What is the InChIKey of N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine?
The InChIKey is IHTXLFSDMXNNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO/c1-17-7-8-18-9-12-20(2)10-5-6-11-21(20,19(18)15-17)16-22(3)13-14-23-4/h7-9,12,15H,5-6,10-11,13-14,16H2,1-4H3.
What are the key properties of N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine?
N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine has a molecular weight of 313.49 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6,10a-dimethyl-1,2,3,4-tetrahydrophenanthren-4a-yl)methyl]-2-methoxy-N-methylethanamine is sourced from PubChem (CID 166637129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).