1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine

C13H20ClNO2 — CID 117398158

IUPAC1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine
SMILESCONCc1cc(C(C)(C)C)cc(Cl)c1OC
InChIInChI=1S/C13H20ClNO2/c1-13(2,3)10-6-9(8-15-17-5)12(16-4)11(14)7-10/h6-7,15H,8H2,1-5H3
InChIKeyFILVZZPRMSGTOH-UHFFFAOYSA-N
MW257.76 g/mol
LogP3.30
Rot. Bonds4

About 1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine

1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine (PubChem CID 117398158) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine.

Molecular Properties

Compound Name1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine
PubChem CID117398158
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine
SMILESCONCc1cc(C(C)(C)C)cc(Cl)c1OC
InChIInChI=1S/C13H20ClNO2/c1-13(2,3)10-6-9(8-15-17-5)12(16-4)11(14)7-10/h6-7,15H,8H2,1-5H3
InChIKeyFILVZZPRMSGTOH-UHFFFAOYSA-N
XLogP3.30
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dichloro-2-methoxyphenyl)-N-methoxymethanamine
CID 117344115
2-(5-tert-butyl-3-chloro-2-methoxyphenyl)ethanamine
CID 83899229
1-(5-tert-butyl-2-methoxyphenyl)-N-methoxymethanamine
CID 117320541
5-tert-butyl-3-[(methoxyamino)methyl]benzene-1,2-diol
CID 117323974
1,5-ditert-butyl-3-chloro-2-methoxybenzene
CID 154097245
2-chloro-6-[(methoxyamino)methyl]-4-(trifluoromethyl)phenol
CID 117391959
1-(4-chloro-3,5-difluoro-2-methoxyphenyl)-N-methoxymethanamine
CID 117347914
N-[(3,5-dichloro-2-methoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17290026
1-(4-chloro-2,5-dimethoxyphenyl)-N-methoxymethanamine
CID 117335514
2-methoxy-3-[(methoxyamino)methyl]-5,6-dimethylphenol
CID 117301699
1-(3-chloro-2-methoxy-5,6-dimethylphenyl)-N-methoxymethanamine
CID 117331664
2-[3-chloro-2-methoxy-5-(2-methylbutan-2-yl)phenyl]ethanamine
CID 170888180

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine?
The IUPAC name of 1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine (CID 117398158) is 1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine.
What is the SMILES notation for 1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine?
The canonical SMILES for 1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine is CONCc1cc(C(C)(C)C)cc(Cl)c1OC.
What is the InChIKey of 1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine?
The InChIKey is FILVZZPRMSGTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-13(2,3)10-6-9(8-15-17-5)12(16-4)11(14)7-10/h6-7,15H,8H2,1-5H3.
What are the key properties of 1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine?
1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine has a molecular weight of 257.76 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-3-chloro-2-methoxyphenyl)-N-methoxymethanamine is sourced from PubChem (CID 117398158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).