N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine

C17H21NS — CID 63805209

IUPACN-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)ccc1Sc1ccccc1
InChIInChI=1S/C17H21NS/c1-13(2)18-12-15-9-10-17(14(3)11-15)19-16-7-5-4-6-8-16/h4-11,13,18H,12H2,1-3H3
InChIKeyBSMNFFKQDIJAQP-UHFFFAOYSA-N
MW271.43 g/mol
LogP4.64
Rot. Bonds5

About N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine

N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine (PubChem CID 63805209) has the molecular formula C17H21NS and a molecular weight of 271.43 g/mol. Its IUPAC name is N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine
PubChem CID63805209
Molecular FormulaC17H21NS
Molecular Weight271.43 g/mol
Exact Mass271.14
IUPAC NameN-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine
SMILESCc1cc(CNC(C)C)ccc1Sc1ccccc1
InChIInChI=1S/C17H21NS/c1-13(2)18-12-15-9-10-17(14(3)11-15)19-16-7-5-4-6-8-16/h4-11,13,18H,12H2,1-3H3
InChIKeyBSMNFFKQDIJAQP-UHFFFAOYSA-N
XLogP4.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[4-(4-methoxyphenyl)sulfanyl-3-methylphenyl]methyl]propan-2-amine
CID 63806495
N-[[3-methyl-4-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 63809353
N-[[3-methyl-4-(3-methylbutylsulfanyl)phenyl]methyl]propan-2-amine
CID 107761846
N-[[4-(2-fluorophenyl)sulfanylphenyl]methyl]propan-2-amine
CID 63805247
4-methyl-3-[2-methyl-4-[(propan-2-ylamino)methyl]phenyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 63807755
N-[[3-[(2-methylphenyl)methylsulfanyl]phenyl]methyl]propan-2-amine
CID 66346908
N-[[4-(2-bromophenyl)-3-methylphenyl]methyl]propan-2-amine
CID 115503587
4-tert-butyl-2-methyl-1-phenylsulfanylbenzene
CID 134392387
1-[4-(3-methoxyphenyl)sulfanyl-3-methylphenyl]-N-methylmethanamine
CID 63806472
N-[(3-ethylsulfanylphenyl)methyl]propan-2-amine
CID 66349042
N-[[4-(2-bromophenyl)sulfanyl-3-chlorophenyl]methyl]propan-2-amine
CID 81160503
N-[[3-(2-bromophenyl)-4-methylphenyl]methyl]propan-2-amine
CID 105409340

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine (CID 63805209) is N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine is Cc1cc(CNC(C)C)ccc1Sc1ccccc1.
What is the InChIKey of N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine?
The InChIKey is BSMNFFKQDIJAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NS/c1-13(2)18-12-15-9-10-17(14(3)11-15)19-16-7-5-4-6-8-16/h4-11,13,18H,12H2,1-3H3.
What are the key properties of N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine?
N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine has a molecular weight of 271.43 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-4-phenylsulfanylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 63805209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).