N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline

C18H20ClNO — CID 126116679

IUPACN-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline
SMILESC=CCOc1ccc(Cl)cc1CNc1cc(C)ccc1C
InChIInChI=1S/C18H20ClNO/c1-4-9-21-18-8-7-16(19)11-15(18)12-20-17-10-13(2)5-6-14(17)3/h4-8,10-11,20H,1,9,12H2,2-3H3
InChIKeyVBTXWGVTBNAFPD-UHFFFAOYSA-N
MW301.82 g/mol
LogP5.13
Rot. Bonds6

About N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline

N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline (PubChem CID 126116679) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline.

Molecular Properties

Compound NameN-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline
PubChem CID126116679
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC NameN-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline
SMILESC=CCOc1ccc(Cl)cc1CNc1cc(C)ccc1C
InChIInChI=1S/C18H20ClNO/c1-4-9-21-18-8-7-16(19)11-15(18)12-20-17-10-13(2)5-6-14(17)3/h4-8,10-11,20H,1,9,12H2,2-3H3
InChIKeyVBTXWGVTBNAFPD-UHFFFAOYSA-N
XLogP5.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.82
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[(5-chloro-2-prop-2-ynoxyphenyl)methyl]-2-methylaniline
CID 126123859
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126123799
N-[(5-chloro-2-methoxyphenyl)methyl]-2-fluoro-5-methylaniline
CID 43410852
N-[[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2,4-dimethylaniline
CID 126119796
N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-1H-1,2,4-triazol-5-amine
CID 7935027
N-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126125531
N-[[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126118745
5-chloro-N-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methyl]-2-methylaniline
CID 2197765
5-chloro-N-[(2-ethoxyphenyl)methyl]-2-methylaniline
CID 894349
N-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylaniline
CID 126124035
2-bromo-5-chloro-N-[(2-prop-2-enoxyphenyl)methyl]aniline
CID 81263289
4-methyl-3-[(2-prop-2-enoxyphenyl)methylamino]benzonitrile
CID 62102985

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline?
The IUPAC name of N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline (CID 126116679) is N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline.
What is the SMILES notation for N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline?
The canonical SMILES for N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline is C=CCOc1ccc(Cl)cc1CNc1cc(C)ccc1C.
What is the InChIKey of N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline?
The InChIKey is VBTXWGVTBNAFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO/c1-4-9-21-18-8-7-16(19)11-15(18)12-20-17-10-13(2)5-6-14(17)3/h4-8,10-11,20H,1,9,12H2,2-3H3.
What are the key properties of N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline?
N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline has a molecular weight of 301.82 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-prop-2-enoxyphenyl)methyl]-2,5-dimethylaniline is sourced from PubChem (CID 126116679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).