4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline

C29H43NO2S — CID 155373289

IUPAC4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCCCCCCSNc1cc(C)c(-c2ccc3c(c2)CCCO3)c(C(C)OC(C)(C)C)c1C
InChIInChI=1S/C29H43NO2S/c1-8-9-10-11-17-33-30-25-18-20(2)27(28(21(25)3)22(4)32-29(5,6)7)24-14-15-26-23(19-24)13-12-16-31-26/h14-15,18-19,22,30H,8-13,16-17H2,1-7H3
InChIKeyZMEHTQUBIZBMGR-UHFFFAOYSA-N
MW469.74 g/mol
LogP8.81
Rot. Bonds10

About 4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline

4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline (PubChem CID 155373289) has the molecular formula C29H43NO2S and a molecular weight of 469.74 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline
PubChem CID155373289
Molecular FormulaC29H43NO2S
Molecular Weight469.74 g/mol
Exact Mass469.30
IUPAC Name4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline
SMILESCCCCCCSNc1cc(C)c(-c2ccc3c(c2)CCCO3)c(C(C)OC(C)(C)C)c1C
InChIInChI=1S/C29H43NO2S/c1-8-9-10-11-17-33-30-25-18-20(2)27(28(21(25)3)22(4)32-29(5,6)7)24-14-15-26-23(19-24)13-12-16-31-26/h14-15,18-19,22,30H,8-13,16-17H2,1-7H3
InChIKeyZMEHTQUBIZBMGR-UHFFFAOYSA-N
XLogP8.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.74
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dihydro-2H-chromen-6-yl)-2-ethyl-N,3,6-trimethyl-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline
CID 134526383
2-[2-(3,4-dihydro-2H-chromen-6-yl)-5-(hexylperoxyamino)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377444
2-cyano-N-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]phenyl]benzenesulfinamide
CID 155373252
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(propanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377449
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(2-phenylethenylsulfonylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123232793
2-[2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethyl-5-(5-phenylpentanoylamino)phenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 158655871
methyl 2-[5-[(4-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380241
2-[5-[(2-chlorobenzoyl)amino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380324
[6-(3,4-dihydro-2H-chromen-6-yl)-7-methyl-5-[1-[(2-methylpropan-2-yl)oxy]ethyl]-1,2,3,4-tetrahydroquinolin-8-yl]methanamine;ethane;methyl formate
CID 144676719
2-[5-acetamido-2-(3,4-dihydro-2H-chromen-6-yl)-4-(3,4-dimethylphenyl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90380380
2-[5-[(2-cyanophenyl)sulfonylamino]-2-(3,4-dihydro-2H-chromen-6-yl)-3,6-dimethylphenyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 90377438
methyl (2S)-2-[4-(3,4-dihydro-2H-chromen-6-yl)-2,5-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 59578462

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline (CID 155373289) is 4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline is CCCCCCSNc1cc(C)c(-c2ccc3c(c2)CCCO3)c(C(C)OC(C)(C)C)c1C.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
The InChIKey is ZMEHTQUBIZBMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43NO2S/c1-8-9-10-11-17-33-30-25-18-20(2)27(28(21(25)3)22(4)32-29(5,6)7)24-14-15-26-23(19-24)13-12-16-31-26/h14-15,18-19,22,30H,8-13,16-17H2,1-7H3.
What are the key properties of 4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline?
4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline has a molecular weight of 469.74 g/mol, XLogP of 8.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-6-yl)-N-hexylsulfanyl-2,5-dimethyl-3-[1-[(2-methylpropan-2-yl)oxy]ethyl]aniline is sourced from PubChem (CID 155373289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).