N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline

C25H29NS — CID 102472586

IUPACN-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline
SMILESCC(C)CCS[C@H](c1ccccc1)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C25H29NS/c1-20(2)18-19-27-25(22-14-8-4-9-15-22)24(21-12-6-3-7-13-21)26-23-16-10-5-11-17-23/h3-17,20,24-26H,18-19H2,1-2H3/t24-,25-/m1/s1
InChIKeyDNGCEUSAKPUQBZ-JWQCQUIFSA-N
MW375.58 g/mol
LogP7.36
Rot. Bonds9

About N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline

N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline (PubChem CID 102472586) has the molecular formula C25H29NS and a molecular weight of 375.58 g/mol. Its IUPAC name is N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline.

Molecular Properties

Compound NameN-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline
PubChem CID102472586
Molecular FormulaC25H29NS
Molecular Weight375.58 g/mol
Exact Mass375.20
IUPAC NameN-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline
SMILESCC(C)CCS[C@H](c1ccccc1)[C@H](Nc1ccccc1)c1ccccc1
InChIInChI=1S/C25H29NS/c1-20(2)18-19-27-25(22-14-8-4-9-15-22)24(21-12-6-3-7-13-21)26-23-16-10-5-11-17-23/h3-17,20,24-26H,18-19H2,1-2H3/t24-,25-/m1/s1
InChIKeyDNGCEUSAKPUQBZ-JWQCQUIFSA-N
XLogP7.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.58
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1R,2R)-2-benzylsulfanyl-1,2-diphenylethyl]aniline
CID 102472585
N-ethyl-2-(3-methylbutylsulfanyl)-1-phenylbutan-1-amine
CID 107763889
N-[(1S,2R)-2-methyl-1-phenylbutyl]aniline
CID 10837600
2-[2-(methylamino)-1,2-diphenylethyl]sulfanylethanol
CID 64614405
(1S,2S)-1-anilino-1-phenylpropan-2-ol
CID 166445226
N-(2-nitro-1-phenylpropyl)aniline
CID 6710790
S-ethyl 3-anilino-2-methyl-3-phenylpropanethioate
CID 10661895
2-(2-methoxyethylsulfanyl)-N-methyl-1,2-diphenylethanamine
CID 64613259
1-anilino-2-methyl-1-phenylpentan-3-one
CID 10539778
(1R)-2-methyl-N-(2-methylpropyl)-1-phenylpropan-1-amine
CID 93027510
(1S,2S)-2-anilino-1,2-diphenylethanol
CID 1236280
N,N'-bis(4-methylsulfanylphenyl)-1,2-diphenylethane-1,2-diamine
CID 15533676

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline?
The IUPAC name of N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline (CID 102472586) is N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline.
What is the SMILES notation for N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline?
The canonical SMILES for N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline is CC(C)CCS[C@H](c1ccccc1)[C@H](Nc1ccccc1)c1ccccc1.
What is the InChIKey of N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline?
The InChIKey is DNGCEUSAKPUQBZ-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H29NS/c1-20(2)18-19-27-25(22-14-8-4-9-15-22)24(21-12-6-3-7-13-21)26-23-16-10-5-11-17-23/h3-17,20,24-26H,18-19H2,1-2H3/t24-,25-/m1/s1.
What are the key properties of N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline?
N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline has a molecular weight of 375.58 g/mol, XLogP of 7.36, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-(3-methylbutylsulfanyl)-1,2-diphenylethyl]aniline is sourced from PubChem (CID 102472586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).