N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline

C17H18ClNO2 — CID 126127925

IUPACN-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline
SMILESC=CCOc1ccc(CNc2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-3-10-21-17-9-4-13(11-16(17)18)12-19-14-5-7-15(20-2)8-6-14/h3-9,11,19H,1,10,12H2,2H3
InChIKeyXCKPCJLBBITKGN-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.53
Rot. Bonds7

About N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline

N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline (PubChem CID 126127925) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline
PubChem CID126127925
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC NameN-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline
SMILESC=CCOc1ccc(CNc2ccc(OC)cc2)cc1Cl
InChIInChI=1S/C17H18ClNO2/c1-3-10-21-17-9-4-13(11-16(17)18)12-19-14-5-7-15(20-2)8-6-14/h3-9,11,19H,1,10,12H2,2H3
InChIKeyXCKPCJLBBITKGN-UHFFFAOYSA-N
XLogP4.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[(3-methoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 66525608
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126121410
4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126126146
N-[(3-chloro-4-methoxyphenyl)methyl]-3,5-dimethoxyaniline
CID 65022418
2,6-dichloro-4-[(4-methoxyanilino)methyl]phenol
CID 126119272
N-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenoxyaniline
CID 126124597
N-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-4-methoxyaniline
CID 23792149
3,4-dichloro-N-[(4-prop-2-enoxyphenyl)methyl]aniline
CID 40603028
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 65022380
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 111469460
N-[[3-chloro-4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-ethoxyaniline
CID 126118107

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline?
The IUPAC name of N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline (CID 126127925) is N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline.
What is the SMILES notation for N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline?
The canonical SMILES for N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline is C=CCOc1ccc(CNc2ccc(OC)cc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline?
The InChIKey is XCKPCJLBBITKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-3-10-21-17-9-4-13(11-16(17)18)12-19-14-5-7-15(20-2)8-6-14/h3-9,11,19H,1,10,12H2,2H3.
What are the key properties of N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline?
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline has a molecular weight of 303.79 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline is sourced from PubChem (CID 126127925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).