N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine

C15H25NS — CID 55112787

IUPACN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine
SMILESCCCCCNCCSCc1cccc(C)c1
InChIInChI=1S/C15H25NS/c1-3-4-5-9-16-10-11-17-13-15-8-6-7-14(2)12-15/h6-8,12,16H,3-5,9-11,13H2,1-2H3
InChIKeyQXUOMBFMKHVECC-UHFFFAOYSA-N
MW251.44 g/mol
LogP4.01
Rot. Bonds9

About N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine

N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine (PubChem CID 55112787) has the molecular formula C15H25NS and a molecular weight of 251.44 g/mol. Its IUPAC name is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine.

Molecular Properties

Compound NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine
PubChem CID55112787
Molecular FormulaC15H25NS
Molecular Weight251.44 g/mol
Exact Mass251.17
IUPAC NameN-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine
SMILESCCCCCNCCSCc1cccc(C)c1
InChIInChI=1S/C15H25NS/c1-3-4-5-9-16-10-11-17-13-15-8-6-7-14(2)12-15/h6-8,12,16H,3-5,9-11,13H2,1-2H3
InChIKeyQXUOMBFMKHVECC-UHFFFAOYSA-N
XLogP4.01
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.44
LogP ≤ 54.01
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

2-methoxy-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]ethanamine
CID 62766081
1-[2-[(3-methylphenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748357
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]cyclopentanamine
CID 55112789
3-fluoro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63517278
4-chloro-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]aniline
CID 63516800
2-(3-chlorophenyl)-N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 100650916
N-[3-(3-methylphenoxy)propyl]hexan-1-amine
CID 82097595
4-[(3-methylphenyl)methylsulfanyl]butanoic acid
CID 60644612
ethane;1-methyl-3-pentylbenzene
CID 143267779
N-[2-(3-methylphenoxy)ethyl]heptan-1-amine
CID 54797484
N-[[3-[(octylamino)methyl]phenyl]methyl]octan-1-amine
CID 10784784

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine?
The IUPAC name of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine (CID 55112787) is N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine.
What is the SMILES notation for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine?
The canonical SMILES for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine is CCCCCNCCSCc1cccc(C)c1.
What is the InChIKey of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine?
The InChIKey is QXUOMBFMKHVECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NS/c1-3-4-5-9-16-10-11-17-13-15-8-6-7-14(2)12-15/h6-8,12,16H,3-5,9-11,13H2,1-2H3.
What are the key properties of N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine?
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine has a molecular weight of 251.44 g/mol, XLogP of 4.01, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]pentan-1-amine is sourced from PubChem (CID 55112787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).