2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline

C18H29NO2S — CID 146336036

IUPAC2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline
SMILESCOCCC1C(CCOC)C1C(C)Sc1cc(C)ccc1N
InChIInChI=1S/C18H29NO2S/c1-12-5-6-16(19)17(11-12)22-13(2)18-14(7-9-20-3)15(18)8-10-21-4/h5-6,11,13-15,18H,7-10,19H2,1-4H3
InChIKeyNRRJHRXBHNQWBS-UHFFFAOYSA-N
MW323.50 g/mol
LogP3.99
Rot. Bonds9

About 2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline

2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline (PubChem CID 146336036) has the molecular formula C18H29NO2S and a molecular weight of 323.50 g/mol. Its IUPAC name is 2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline.

Molecular Properties

Compound Name2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline
PubChem CID146336036
Molecular FormulaC18H29NO2S
Molecular Weight323.50 g/mol
Exact Mass323.19
IUPAC Name2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline
SMILESCOCCC1C(CCOC)C1C(C)Sc1cc(C)ccc1N
InChIInChI=1S/C18H29NO2S/c1-12-5-6-16(19)17(11-12)22-13(2)18-14(7-9-20-3)15(18)8-10-21-4/h5-6,11,13-15,18H,7-10,19H2,1-4H3
InChIKeyNRRJHRXBHNQWBS-UHFFFAOYSA-N
XLogP3.99
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.50
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline?
The IUPAC name of 2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline (CID 146336036) is 2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline.
What is the SMILES notation for 2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline?
The canonical SMILES for 2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline is COCCC1C(CCOC)C1C(C)Sc1cc(C)ccc1N.
What is the InChIKey of 2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline?
The InChIKey is NRRJHRXBHNQWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2S/c1-12-5-6-16(19)17(11-12)22-13(2)18-14(7-9-20-3)15(18)8-10-21-4/h5-6,11,13-15,18H,7-10,19H2,1-4H3.
What are the key properties of 2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline?
2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline has a molecular weight of 323.50 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2,3-bis(2-methoxyethyl)cyclopropyl]ethylsulfanyl]-4-methylaniline is sourced from PubChem (CID 146336036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).