N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine

C16H27NS — CID 62770035

IUPACN-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine
SMILESCCC(CC)NCC(C)SCc1ccccc1C
InChIInChI=1S/C16H27NS/c1-5-16(6-2)17-11-14(4)18-12-15-10-8-7-9-13(15)3/h7-10,14,16-17H,5-6,11-12H2,1-4H3
InChIKeyGSSRNHQHCQUAMC-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.39
Rot. Bonds8

About N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine

N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine (PubChem CID 62770035) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine.

Molecular Properties

Compound NameN-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine
PubChem CID62770035
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine
SMILESCCC(CC)NCC(C)SCc1ccccc1C
InChIInChI=1S/C16H27NS/c1-5-16(6-2)17-11-14(4)18-12-15-10-8-7-9-13(15)3/h7-10,14,16-17H,5-6,11-12H2,1-4H3
InChIKeyGSSRNHQHCQUAMC-UHFFFAOYSA-N
XLogP4.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 115659346
N-(3-ethoxypropyl)-2-[(2-methylphenyl)methylsulfanyl]propan-1-amine
CID 62770036
1-[bis[(2-methylphenyl)methylsulfanyl]methyl]-2-methylbenzene
CID 134929431
N-methyl-1-(2-methylphenyl)butan-2-amine
CID 60820425
2-methyl-4-[(2-methylphenyl)methylsulfanyl]-2-(propylamino)pentanoic acid
CID 64702935
N-[(2-methylphenyl)methyl]butan-2-amine chloride
CID 19629109
N,N-diethyl-2-[(2-methylphenyl)methylsulfanyl]propanamide
CID 78841431
N'-hydroxy-2-[(2-methylphenyl)methylsulfanyl]butanimidamide
CID 76948930
[4-methyl-1-(2-methylphenyl)hexan-2-yl]hydrazine
CID 105208422
3-[(2-methylphenyl)methylsulfanyl]-N-propan-2-ylpropan-1-amine
CID 62770362
N-ethyl-1-(2-methylphenyl)propan-2-amine
CID 14025646
1-(4-bromophenyl)-1-[(2-methylphenyl)methylsulfanyl]butan-2-amine
CID 63537088

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine?
The IUPAC name of N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine (CID 62770035) is N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine.
What is the SMILES notation for N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine?
The canonical SMILES for N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine is CCC(CC)NCC(C)SCc1ccccc1C.
What is the InChIKey of N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine?
The InChIKey is GSSRNHQHCQUAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-16(6-2)17-11-14(4)18-12-15-10-8-7-9-13(15)3/h7-10,14,16-17H,5-6,11-12H2,1-4H3.
What are the key properties of N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine?
N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine has a molecular weight of 265.47 g/mol, XLogP of 4.39, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylphenyl)methylsulfanyl]propyl]pentan-3-amine is sourced from PubChem (CID 62770035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).