5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline

C17H20ClNO2 — CID 39438809

IUPAC5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline
SMILESCOc1ccc(Cl)cc1NCc1ccccc1OC(C)C
InChIInChI=1S/C17H20ClNO2/c1-12(2)21-16-7-5-4-6-13(16)11-19-15-10-14(18)8-9-17(15)20-3/h4-10,12,19H,11H2,1-3H3
InChIKeyRJXIMORDGQOFNW-UHFFFAOYSA-N
MW305.81 g/mol
LogP4.75
Rot. Bonds6

About 5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline

5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline (PubChem CID 39438809) has the molecular formula C17H20ClNO2 and a molecular weight of 305.81 g/mol. Its IUPAC name is 5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline
PubChem CID39438809
Molecular FormulaC17H20ClNO2
Molecular Weight305.81 g/mol
Exact Mass305.12
IUPAC Name5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline
SMILESCOc1ccc(Cl)cc1NCc1ccccc1OC(C)C
InChIInChI=1S/C17H20ClNO2/c1-12(2)21-16-7-5-4-6-13(16)11-19-15-10-14(18)8-9-17(15)20-3/h4-10,12,19H,11H2,1-3H3
InChIKeyRJXIMORDGQOFNW-UHFFFAOYSA-N
XLogP4.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-5-methyl-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39386889
4-chloro-2-[(2-propan-2-yloxyphenyl)methylamino]benzonitrile
CID 43780520
2-[(5-chloro-2-methoxyanilino)methyl]benzonitrile
CID 28578246
2-[2-[(5-chloro-2-methoxyanilino)methyl]phenoxy]acetonitrile
CID 43760955
3-[(5-chloro-2-methoxyanilino)methyl]benzene-1,2-diol
CID 61319274
2-chloro-4-fluoro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43773952
2,3-dichloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 39447537
4-bromo-2-chloro-N-[(2-propan-2-yloxyphenyl)methyl]aniline
CID 43774893
5-fluoro-2-methoxy-N-[(2-methoxyphenyl)methyl]aniline
CID 82539043
5-chloro-2-methoxy-N-(2-phenylpropyl)aniline
CID 43105776
N-[(2-chlorophenyl)methyl]-5-fluoro-2-methoxyaniline
CID 82539005
2-(1-chloroethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]aniline
CID 65029811

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The IUPAC name of 5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline (CID 39438809) is 5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline.
What is the SMILES notation for 5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The canonical SMILES for 5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline is COc1ccc(Cl)cc1NCc1ccccc1OC(C)C.
What is the InChIKey of 5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
The InChIKey is RJXIMORDGQOFNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO2/c1-12(2)21-16-7-5-4-6-13(16)11-19-15-10-14(18)8-9-17(15)20-3/h4-10,12,19H,11H2,1-3H3.
What are the key properties of 5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline?
5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline has a molecular weight of 305.81 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methoxy-N-[(2-propan-2-yloxyphenyl)methyl]aniline is sourced from PubChem (CID 39438809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).