N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline

C14H16ClNO2S — CID 54864777

IUPACN-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCc2ccc(Cl)s2)c1
InChIInChI=1S/C14H16ClNO2S/c1-17-7-8-18-12-4-2-3-11(9-12)16-10-13-5-6-14(15)19-13/h2-6,9,16H,7-8,10H2,1H3
InChIKeyUGKIXZCVGWIUAG-UHFFFAOYSA-N
MW297.81 g/mol
LogP4.04
Rot. Bonds7

About N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline

N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline (PubChem CID 54864777) has the molecular formula C14H16ClNO2S and a molecular weight of 297.81 g/mol. Its IUPAC name is N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline.

Molecular Properties

Compound NameN-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
PubChem CID54864777
Molecular FormulaC14H16ClNO2S
Molecular Weight297.81 g/mol
Exact Mass297.06
IUPAC NameN-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
SMILESCOCCOc1cccc(NCc2ccc(Cl)s2)c1
InChIInChI=1S/C14H16ClNO2S/c1-17-7-8-18-12-4-2-3-11(9-12)16-10-13-5-6-14(15)19-13/h2-6,9,16H,7-8,10H2,1H3
InChIKeyUGKIXZCVGWIUAG-UHFFFAOYSA-N
XLogP4.04
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline
CID 102834449
2-[3-[(5-chlorothiophen-2-yl)methylamino]phenoxy]acetamide
CID 43720144
3-(2-methoxyethoxy)-N-(thiophen-2-ylmethyl)aniline
CID 54803133
N-[(5-ethylthiophen-2-yl)methyl]-3-propoxyaniline
CID 62345185
N-[(5-chloro-2-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 115762008
N-[(2-chloro-6-fluorophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60944121
N-[(5-bromothiophen-2-yl)methyl]-3-propoxyaniline
CID 43693708
N-(furan-3-ylmethyl)-3-(2-methoxyethoxy)aniline
CID 63204186
N-[(4-bromophenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60934782
N-[(3,4-dimethylphenyl)methyl]-3-(2-methoxyethoxy)aniline
CID 60935517
N-(2-chloroprop-2-enyl)-3-(2-methoxyethoxy)aniline
CID 167880606
3-(2-methoxyethoxy)-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 60936529

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline?
The IUPAC name of N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline (CID 54864777) is N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline.
What is the SMILES notation for N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline?
The canonical SMILES for N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline is COCCOc1cccc(NCc2ccc(Cl)s2)c1.
What is the InChIKey of N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline?
The InChIKey is UGKIXZCVGWIUAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2S/c1-17-7-8-18-12-4-2-3-11(9-12)16-10-13-5-6-14(15)19-13/h2-6,9,16H,7-8,10H2,1H3.
What are the key properties of N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline?
N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline has a molecular weight of 297.81 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorothiophen-2-yl)methyl]-3-(2-methoxyethoxy)aniline is sourced from PubChem (CID 54864777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).