N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline

C18H16ClNOS — CID 90917753

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline
SMILESCOc1ccc(CNc2ccc(-c3ccsc3)cc2)cc1Cl
InChIInChI=1S/C18H16ClNOS/c1-21-18-7-2-13(10-17(18)19)11-20-16-5-3-14(4-6-16)15-8-9-22-12-15/h2-10,12,20H,11H2,1H3
InChIKeyHEOFMOXDZGBUKB-UHFFFAOYSA-N
MW329.85 g/mol
LogP5.69
Rot. Bonds5

About N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline

N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline (PubChem CID 90917753) has the molecular formula C18H16ClNOS and a molecular weight of 329.85 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline
PubChem CID90917753
Molecular FormulaC18H16ClNOS
Molecular Weight329.85 g/mol
Exact Mass329.06
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline
SMILESCOc1ccc(CNc2ccc(-c3ccsc3)cc2)cc1Cl
InChIInChI=1S/C18H16ClNOS/c1-21-18-7-2-13(10-17(18)19)11-20-16-5-3-14(4-6-16)15-8-9-22-12-15/h2-10,12,20H,11H2,1H3
InChIKeyHEOFMOXDZGBUKB-UHFFFAOYSA-N
XLogP5.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.85
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3-chloro-4-methoxyphenyl)methylamino]phenyl]acetonitrile
CID 65021363
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 107265945
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methoxy-3-methylaniline
CID 65021575
N-[(3-chloro-4-methoxyphenyl)methyl]-4-(trifluoromethyl)aniline
CID 65022462
N-[(3-chloro-4-methoxyphenyl)methyl]-3,5-dimethoxyaniline
CID 65022418
N-[(3-chloro-4-methoxyphenyl)methyl]-3-methoxyaniline
CID 65022380
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline
CID 126127925
N-[(3-chloro-4-methylphenyl)methyl]thiophen-3-amine
CID 106816916
N-[(3-ethoxy-4-methoxyphenyl)methyl]thiophen-3-amine
CID 66352513
5-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyaniline
CID 65022123
[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]methanol
CID 115777895
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-methoxyaniline
CID 126121410

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline (CID 90917753) is N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline is COc1ccc(CNc2ccc(-c3ccsc3)cc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline?
The InChIKey is HEOFMOXDZGBUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNOS/c1-21-18-7-2-13(10-17(18)19)11-20-16-5-3-14(4-6-16)15-8-9-22-12-15/h2-10,12,20H,11H2,1H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline?
N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline has a molecular weight of 329.85 g/mol, XLogP of 5.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-4-thiophen-3-ylaniline is sourced from PubChem (CID 90917753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).