N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline

C22H29NO2S — CID 58534163

IUPACN,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline
SMILESC=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCCC)c(C)c1
InChIInChI=1S/C22H29NO2S/c1-6-13-24-22-12-11-21(14-18(22)3)26-16-17(2)15-25-20-9-7-19(8-10-20)23(4)5/h7-12,14H,2,6,13,15-16H2,1,3-5H3
InChIKeyLQCPWMRFGASQIB-UHFFFAOYSA-N
MW371.55 g/mol
LogP5.58
Rot. Bonds10

About N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline

N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline (PubChem CID 58534163) has the molecular formula C22H29NO2S and a molecular weight of 371.55 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline.

Molecular Properties

Compound NameN,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline
PubChem CID58534163
Molecular FormulaC22H29NO2S
Molecular Weight371.55 g/mol
Exact Mass371.19
IUPAC NameN,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline
SMILESC=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCCC)c(C)c1
InChIInChI=1S/C22H29NO2S/c1-6-13-24-22-12-11-21(14-18(22)3)26-16-17(2)15-25-20-9-7-19(8-10-20)23(4)5/h7-12,14H,2,6,13,15-16H2,1,3-5H3
InChIKeyLQCPWMRFGASQIB-UHFFFAOYSA-N
XLogP5.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.55
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline?
The IUPAC name of N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline (CID 58534163) is N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline.
What is the SMILES notation for N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline?
The canonical SMILES for N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline is C=C(COc1ccc(N(C)C)cc1)CSc1ccc(OCCC)c(C)c1.
What is the InChIKey of N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline?
The InChIKey is LQCPWMRFGASQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2S/c1-6-13-24-22-12-11-21(14-18(22)3)26-16-17(2)15-25-20-9-7-19(8-10-20)23(4)5/h7-12,14H,2,6,13,15-16H2,1,3-5H3.
What are the key properties of N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline?
N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline has a molecular weight of 371.55 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[2-[(3-methyl-4-propoxyphenyl)sulfanylmethyl]prop-2-enoxy]aniline is sourced from PubChem (CID 58534163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).