N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine

C27H36N2 — CID 166849379

IUPACN-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine
SMILESCCc1cccc(CNCc2cccc(CNC34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C27H36N2/c1-2-20-5-3-6-21(9-20)17-28-18-22-7-4-8-23(10-22)19-29-27-14-24-11-25(15-27)13-26(12-24)16-27/h3-10,24-26,28-29H,2,11-19H2,1H3
InChIKeyZAVVGGPWKPJXAM-UHFFFAOYSA-N
MW388.60 g/mol
LogP5.60
Rot. Bonds8

About N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine

N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine (PubChem CID 166849379) has the molecular formula C27H36N2 and a molecular weight of 388.60 g/mol. Its IUPAC name is N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine
PubChem CID166849379
Molecular FormulaC27H36N2
Molecular Weight388.60 g/mol
Exact Mass388.29
IUPAC NameN-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine
SMILESCCc1cccc(CNCc2cccc(CNC34CC5CC(CC(C5)C3)C4)c2)c1
InChIInChI=1S/C27H36N2/c1-2-20-5-3-6-21(9-20)17-28-18-22-7-4-8-23(10-22)19-29-27-14-24-11-25(15-27)13-26(12-24)16-27/h3-10,24-26,28-29H,2,11-19H2,1H3
InChIKeyZAVVGGPWKPJXAM-UHFFFAOYSA-N
XLogP5.60
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.60
LogP ≤ 55.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine?
The IUPAC name of N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine (CID 166849379) is N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine.
What is the SMILES notation for N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine?
The canonical SMILES for N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine is CCc1cccc(CNCc2cccc(CNC34CC5CC(CC(C5)C3)C4)c2)c1.
What is the InChIKey of N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine?
The InChIKey is ZAVVGGPWKPJXAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2/c1-2-20-5-3-6-21(9-20)17-28-18-22-7-4-8-23(10-22)19-29-27-14-24-11-25(15-27)13-26(12-24)16-27/h3-10,24-26,28-29H,2,11-19H2,1H3.
What are the key properties of N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine?
N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine has a molecular weight of 388.60 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(3-ethylphenyl)methylamino]methyl]phenyl]methyl]adamantan-1-amine is sourced from PubChem (CID 166849379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).