1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine

C20H30N2O2 — CID 14891374

IUPAC1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine
SMILESCNC(CN)c1ccc(OC)c(OC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C20H30N2O2/c1-22-17(11-21)14-3-4-18(23-2)19(10-14)24-20-15-6-12-5-13(8-15)9-16(20)7-12/h3-4,10,12-13,15-17,20,22H,5-9,11,21H2,1-2H3
InChIKeyIPOOYPGFIFXLCS-UHFFFAOYSA-N
MW330.47 g/mol
LogP3.12
Rot. Bonds6

About 1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine

1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine (PubChem CID 14891374) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine
PubChem CID14891374
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine
SMILESCNC(CN)c1ccc(OC)c(OC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C20H30N2O2/c1-22-17(11-21)14-3-4-18(23-2)19(10-14)24-20-15-6-12-5-13(8-15)9-16(20)7-12/h3-4,10,12-13,15-17,20,22H,5-9,11,21H2,1-2H3
InChIKeyIPOOYPGFIFXLCS-UHFFFAOYSA-N
XLogP3.12
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine?
The IUPAC name of 1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine (CID 14891374) is 1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine?
The canonical SMILES for 1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine is CNC(CN)c1ccc(OC)c(OC2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of 1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine?
The InChIKey is IPOOYPGFIFXLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c1-22-17(11-21)14-3-4-18(23-2)19(10-14)24-20-15-6-12-5-13(8-15)9-16(20)7-12/h3-4,10,12-13,15-17,20,22H,5-9,11,21H2,1-2H3.
What are the key properties of 1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine?
1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine has a molecular weight of 330.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-adamantyloxy)-4-methoxyphenyl]-N-methylethane-1,2-diamine is sourced from PubChem (CID 14891374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).