N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride

C24H36ClNO2 — CID 17332966

IUPACN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
SMILESCCOc1cccc(CNC(C)(C)CC(C)(C)C)c1OCc1ccccc1.Cl
InChIInChI=1S/C24H35NO2.ClH/c1-7-26-21-15-11-14-20(16-25-24(5,6)18-23(2,3)4)22(21)27-17-19-12-9-8-10-13-19;/h8-15,25H,7,16-18H2,1-6H3;1H
InChIKeyZYMVRNFDXSFTEE-UHFFFAOYSA-N
MW406.01 g/mol
LogP6.39
Rot. Bonds9

About N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride (PubChem CID 17332966) has the molecular formula C24H36ClNO2 and a molecular weight of 406.01 g/mol. Its IUPAC name is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
PubChem CID17332966
Molecular FormulaC24H36ClNO2
Molecular Weight406.01 g/mol
Exact Mass405.24
IUPAC NameN-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
SMILESCCOc1cccc(CNC(C)(C)CC(C)(C)C)c1OCc1ccccc1.Cl
InChIInChI=1S/C24H35NO2.ClH/c1-7-26-21-15-11-14-20(16-25-24(5,6)18-23(2,3)4)22(21)27-17-19-12-9-8-10-13-19;/h8-15,25H,7,16-18H2,1-6H3;1H
InChIKeyZYMVRNFDXSFTEE-UHFFFAOYSA-N
XLogP6.39
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.01
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]ethanamine;hydrochloride
CID 17290759
N-[(2-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine
CID 2242368
2-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17206072
N-[[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17212690
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]butan-2-amine
CID 4717056
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331337
N-[[2-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]-1-phenylmethanamine
CID 17212716
2-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]ethanol
CID 4724426
1-[2-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 4724419
3-ethoxy-N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]propan-1-amine
CID 4716380
2-[3-[(3-ethoxy-2-phenylmethoxyphenyl)methylamino]propylamino]ethanol
CID 17214307
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156408

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The IUPAC name of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride (CID 17332966) is N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride.
What is the SMILES notation for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The canonical SMILES for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride is CCOc1cccc(CNC(C)(C)CC(C)(C)C)c1OCc1ccccc1.Cl.
What is the InChIKey of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
The InChIKey is ZYMVRNFDXSFTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35NO2.ClH/c1-7-26-21-15-11-14-20(16-25-24(5,6)18-23(2,3)4)22(21)27-17-19-12-9-8-10-13-19;/h8-15,25H,7,16-18H2,1-6H3;1H.
What are the key properties of N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride?
N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride has a molecular weight of 406.01 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxy-2-phenylmethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride is sourced from PubChem (CID 17332966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).