N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine

C15H25NS — CID 107761605

IUPACN-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SC(C)C(C)C)cc1
InChIInChI=1S/C15H25NS/c1-11(2)13(5)17-15-8-6-14(7-9-15)10-16-12(3)4/h6-9,11-13,16H,10H2,1-5H3
InChIKeyXUJHRGPSPCPQLC-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.32
Rot. Bonds6

About N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine

N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine (PubChem CID 107761605) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
PubChem CID107761605
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC NameN-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
SMILESCC(C)NCc1ccc(SC(C)C(C)C)cc1
InChIInChI=1S/C15H25NS/c1-11(2)13(5)17-15-8-6-14(7-9-15)10-16-12(3)4/h6-9,11-13,16H,10H2,1-5H3
InChIKeyXUJHRGPSPCPQLC-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-chloro-4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine
CID 114065011
N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine
CID 142585436
N-[(4-iodophenyl)methyl]propan-2-amine
CID 65499360
3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 66128342
N-[[4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-2-amine
CID 63805247
N-[(4-cyclopropylphenyl)methyl]propan-2-amine
CID 62491335
N-[[6-(4-methylphenyl)sulfanyl-3-pyridinyl]methyl]propan-2-amine
CID 80639848
N-[[4-[2-(3-methoxypropoxy)ethylsulfanyl]phenyl]methyl]propan-2-amine
CID 103184284
4-propan-2-yl-3-[4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63808619
N-[[4-(1,3-thiazol-4-ylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 113384866
2-methyl-N-[(4-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 63808063
N-[[4-[(4-chloro-2-fluorophenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 114859726

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine (CID 107761605) is N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine is CC(C)NCc1ccc(SC(C)C(C)C)cc1.
What is the InChIKey of N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
The InChIKey is XUJHRGPSPCPQLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-11(2)13(5)17-15-8-6-14(7-9-15)10-16-12(3)4/h6-9,11-13,16H,10H2,1-5H3.
What are the key properties of N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine?
N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine has a molecular weight of 251.44 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 107761605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).