N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline

C15H25NS — CID 83961263

IUPACN-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline
SMILESCCCSCc1ccc(NCC(C)(C)C)cc1
InChIInChI=1S/C15H25NS/c1-5-10-17-11-13-6-8-14(9-7-13)16-12-15(2,3)4/h6-9,16H,5,10-12H2,1-4H3
InChIKeyKLWZQBMEBHOQSU-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.79
Rot. Bonds6

About N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline

N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline (PubChem CID 83961263) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline
PubChem CID83961263
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC NameN-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline
SMILESCCCSCc1ccc(NCC(C)(C)C)cc1
InChIInChI=1S/C15H25NS/c1-5-10-17-11-13-6-8-14(9-7-13)16-12-15(2,3)4/h6-9,16H,5,10-12H2,1-4H3
InChIKeyKLWZQBMEBHOQSU-UHFFFAOYSA-N
XLogP4.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-methylaniline
CID 7603
Benzenamine, N-ethyl-2-methyl-
CID 7201
N-benzyl-4-methylaniline
CID 79403
N-Ethyl-p-toluidine
CID 61164
N,N-Dimethyl-4-(2-thiazolidinyl)benzenamine
CID 120774
Benzenamine, N,4-dimethyl-
CID 12165
N,N-Dimethyl-4-((phenylthio)methyl)benzenamine
CID 96780
N,N-dimethyl-4-{[(propan-2-yl)amino]methyl}aniline
CID 2774184
4-Dimethylaminophenethylamine
CID 151268
N-Allyl-ortho-toluidine
CID 250708
(1-Phenyl-ethyl)-P-tolyl-amine
CID 263002
N-cyclohexyl-4-(diethylamino)benzenecarbothioamide
CID 1263105

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline?
The IUPAC name of N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline (CID 83961263) is N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline.
What is the SMILES notation for N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline?
The canonical SMILES for N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline is CCCSCc1ccc(NCC(C)(C)C)cc1.
What is the InChIKey of N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline?
The InChIKey is KLWZQBMEBHOQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-5-10-17-11-13-6-8-14(9-7-13)16-12-15(2,3)4/h6-9,16H,5,10-12H2,1-4H3.
What are the key properties of N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline?
N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline has a molecular weight of 251.44 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-4-(propylsulfanylmethyl)aniline is sourced from PubChem (CID 83961263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).