4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline

C17H21ClN2O — CID 89431983

IUPAC4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline
SMILESCOc1cc(CCN(C)Cc2ccccc2)c(Cl)cc1N
InChIInChI=1S/C17H21ClN2O/c1-20(12-13-6-4-3-5-7-13)9-8-14-10-17(21-2)16(19)11-15(14)18/h3-7,10-11H,8-9,12,19H2,1-2H3
InChIKeyCJPCXXPIRSPIOJ-UHFFFAOYSA-N
MW304.82 g/mol
LogP3.61
Rot. Bonds6

About 4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline

4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline (PubChem CID 89431983) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline.

Molecular Properties

Compound Name4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline
PubChem CID89431983
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline
SMILESCOc1cc(CCN(C)Cc2ccccc2)c(Cl)cc1N
InChIInChI=1S/C17H21ClN2O/c1-20(12-13-6-4-3-5-7-13)9-8-14-10-17(21-2)16(19)11-15(14)18/h3-7,10-11H,8-9,12,19H2,1-2H3
InChIKeyCJPCXXPIRSPIOJ-UHFFFAOYSA-N
XLogP3.61
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 65485068
1-[4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyphenyl]-3-(5-cyanopyrazin-2-yl)urea
CID 89431978
3-[[benzyl(methyl)amino]methyl]-4-methoxyaniline
CID 43247150
(4-amino-2-chloro-5-methoxyphenyl)methanol
CID 96834541
2-chloro-5-[[(2-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 61420544
1-(2-amino-4-chloro-5-methoxyphenyl)-2-phenylethanone
CID 83987969
2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 43587699
N-[(5-bromo-2-methoxyphenyl)methyl]-N-methyl-2-phenylethanamine
CID 782861
2-[2-[benzyl(methyl)amino]ethyl]phenol
CID 70480829
[5-[[benzyl(methyl)amino]methyl]-2-methoxyphenyl]methanamine
CID 65340886
2-fluoro-5-methoxy-1-N-methyl-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 107258842
2-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 23507547

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline?
The IUPAC name of 4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline (CID 89431983) is 4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline.
What is the SMILES notation for 4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline?
The canonical SMILES for 4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline is COc1cc(CCN(C)Cc2ccccc2)c(Cl)cc1N.
What is the InChIKey of 4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline?
The InChIKey is CJPCXXPIRSPIOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-20(12-13-6-4-3-5-7-13)9-8-14-10-17(21-2)16(19)11-15(14)18/h3-7,10-11H,8-9,12,19H2,1-2H3.
What are the key properties of 4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline?
4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline has a molecular weight of 304.82 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(methyl)amino]ethyl]-5-chloro-2-methoxyaniline is sourced from PubChem (CID 89431983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).