N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

C17H29NS — CID 66347136

IUPACN-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)CCSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C17H29NS/c1-16(2,3)10-11-19-15-9-7-8-14(12-15)13-18-17(4,5)6/h7-9,12,18H,10-11,13H2,1-6H3
InChIKeyMAHJPEAPYJXVSB-UHFFFAOYSA-N
MW279.49 g/mol
LogP5.10
Rot. Bonds5

About N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 66347136) has the molecular formula C17H29NS and a molecular weight of 279.49 g/mol. Its IUPAC name is N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID66347136
Molecular FormulaC17H29NS
Molecular Weight279.49 g/mol
Exact Mass279.20
IUPAC NameN-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)CCSc1cccc(CNC(C)(C)C)c1
InChIInChI=1S/C17H29NS/c1-16(2,3)10-11-19-15-9-7-8-14(12-15)13-18-17(4,5)6/h7-9,12,18H,10-11,13H2,1-6H3
InChIKeyMAHJPEAPYJXVSB-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.49
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[[3-(3,3,3-trifluoropropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346953
N-[[3-(2-fluoroethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 80694834
4-[3-[(tert-butylamino)methyl]phenyl]sulfanyl-2,2-dimethylbutanenitrile
CID 66349283
2-methyl-N-[(3-octylsulfanylphenyl)methyl]propan-2-amine
CID 66349477
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
2-methyl-N-[[3-(2-pyridin-2-ylethylsulfanyl)phenyl]methyl]propan-2-amine
CID 66347139
2-methyl-N-[(3-pent-4-ynylsulfanylphenyl)methyl]propan-2-amine
CID 113374664
2-methyl-N-[[3-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 66346944
N-[[3-(methoxymethylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347926
2-methyl-N-[[3-[(3-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66349089
N-[[3-[(3-bromophenyl)methylsulfanyl]phenyl]methyl]-2-methylpropan-2-amine
CID 66349679
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine (CID 66347136) is N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)CCSc1cccc(CNC(C)(C)C)c1.
What is the InChIKey of N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is MAHJPEAPYJXVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NS/c1-16(2,3)10-11-19-15-9-7-8-14(12-15)13-18-17(4,5)6/h7-9,12,18H,10-11,13H2,1-6H3.
What are the key properties of N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 279.49 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 66347136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).