5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline

C17H20ClNO — CID 39394866

IUPAC5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccccc1CNc1cc(Cl)ccc1C
InChIInChI=1S/C17H20ClNO/c1-3-10-20-17-7-5-4-6-14(17)12-19-16-11-15(18)9-8-13(16)2/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyBAFAVTAKXOWGHT-UHFFFAOYSA-N
MW289.81 g/mol
LogP5.05
Rot. Bonds6

About 5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline

5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline (PubChem CID 39394866) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline
PubChem CID39394866
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline
SMILESCCCOc1ccccc1CNc1cc(Cl)ccc1C
InChIInChI=1S/C17H20ClNO/c1-3-10-20-17-7-5-4-6-14(17)12-19-16-11-15(18)9-8-13(16)2/h4-9,11,19H,3,10,12H2,1-2H3
InChIKeyBAFAVTAKXOWGHT-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.81
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-butoxyphenyl)methyl]-5-chloro-2-methylaniline
CID 39432260
5-chloro-N-[(2-ethoxyphenyl)methyl]-2-methylaniline
CID 894349
5-chloro-2-methyl-N-[[2-(2-methylpropoxy)phenyl]methyl]aniline
CID 39432274
5-chloro-N-[[2-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118257
2-fluoro-N-[(2-propoxyphenyl)methyl]aniline
CID 39360343
5-chloro-2-methyl-N-[2-(2-methylphenoxy)ethyl]aniline
CID 54798398
N-[[2-(2-ethoxyethoxy)phenyl]methyl]-2,5-dimethylaniline
CID 54797123
N-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126118021
4-methyl-N-[(2-propoxyphenyl)methyl]aniline
CID 39357777
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-propoxyaniline
CID 63453538
N-[(5-bromo-2-propoxyphenyl)methyl]-2-methylaniline
CID 43766070
5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126123859

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline?
The IUPAC name of 5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline (CID 39394866) is 5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline.
What is the SMILES notation for 5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline?
The canonical SMILES for 5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline is CCCOc1ccccc1CNc1cc(Cl)ccc1C.
What is the InChIKey of 5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline?
The InChIKey is BAFAVTAKXOWGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-10-20-17-7-5-4-6-14(17)12-19-16-11-15(18)9-8-13(16)2/h4-9,11,19H,3,10,12H2,1-2H3.
What are the key properties of 5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline?
5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline has a molecular weight of 289.81 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-methyl-N-[(2-propoxyphenyl)methyl]aniline is sourced from PubChem (CID 39394866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).