N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine

C25H36ClNO3 — CID 54855738

IUPACN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine
SMILESCOc1cc(Cl)c(CNCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1OC
InChIInChI=1S/C25H36ClNO3/c1-24(2,3)18-9-10-21(19(14-18)25(4,5)6)30-12-11-27-16-17-13-22(28-7)23(29-8)15-20(17)26/h9-10,13-15,27H,11-12,16H2,1-8H3
InChIKeyVPTOGGZMSGUMRP-UHFFFAOYSA-N
MW434.02 g/mol
LogP6.12
Rot. Bonds8

About N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine

N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine (PubChem CID 54855738) has the molecular formula C25H36ClNO3 and a molecular weight of 434.02 g/mol. Its IUPAC name is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine.

Molecular Properties

Compound NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine
PubChem CID54855738
Molecular FormulaC25H36ClNO3
Molecular Weight434.02 g/mol
Exact Mass433.24
IUPAC NameN-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine
SMILESCOc1cc(Cl)c(CNCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1OC
InChIInChI=1S/C25H36ClNO3/c1-24(2,3)18-9-10-21(19(14-18)25(4,5)6)30-12-11-27-16-17-13-22(28-7)23(29-8)15-20(17)26/h9-10,13-15,27H,11-12,16H2,1-8H3
InChIKeyVPTOGGZMSGUMRP-UHFFFAOYSA-N
XLogP6.12
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.02
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2,4-ditert-butylphenoxy)ethyl]prop-2-en-1-amine
CID 63506868
N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methoxyaniline
CID 54798140
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-4-fluoroaniline
CID 54798275
N-[(2-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-methoxypropan-1-amine
CID 66530902
3-chloro-N-[2-(2,4-ditert-butylphenoxy)ethyl]-2-methylaniline
CID 54797157
3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2299839
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-phenylethanamine
CID 2200147
N-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 66532371
N-[(2-chloro-5-methoxy-4-propoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 66530786
2-[(5-tert-butyl-2-methoxyphenyl)methylamino]ethanol
CID 94687236
N'-[(5-tert-butyl-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205811
N-[2-(2-tert-butylphenoxy)ethyl]-3-chloro-4-methoxyaniline
CID 54798707

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine?
The IUPAC name of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine (CID 54855738) is N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine.
What is the SMILES notation for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine?
The canonical SMILES for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine is COc1cc(Cl)c(CNCCOc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1OC.
What is the InChIKey of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine?
The InChIKey is VPTOGGZMSGUMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36ClNO3/c1-24(2,3)18-9-10-21(19(14-18)25(4,5)6)30-12-11-27-16-17-13-22(28-7)23(29-8)15-20(17)26/h9-10,13-15,27H,11-12,16H2,1-8H3.
What are the key properties of N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine?
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine has a molecular weight of 434.02 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-2-(2,4-ditert-butylphenoxy)ethanamine is sourced from PubChem (CID 54855738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).