N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine

C16H27NOS — CID 115639330

IUPACN-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCCCCOc1ccc(CNCCCCSC)cc1
InChIInChI=1S/C16H27NOS/c1-3-4-12-18-16-9-7-15(8-10-16)14-17-11-5-6-13-19-2/h7-10,17H,3-6,11-14H2,1-2H3
InChIKeyTVWLMWLSRIUMBU-UHFFFAOYSA-N
MW281.47 g/mol
LogP4.10
Rot. Bonds11

About N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine

N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine (PubChem CID 115639330) has the molecular formula C16H27NOS and a molecular weight of 281.47 g/mol. Its IUPAC name is N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine.

Molecular Properties

Compound NameN-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
PubChem CID115639330
Molecular FormulaC16H27NOS
Molecular Weight281.47 g/mol
Exact Mass281.18
IUPAC NameN-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine
SMILESCCCCOc1ccc(CNCCCCSC)cc1
InChIInChI=1S/C16H27NOS/c1-3-4-12-18-16-9-7-15(8-10-16)14-17-11-5-6-13-19-2/h7-10,17H,3-6,11-14H2,1-2H3
InChIKeyTVWLMWLSRIUMBU-UHFFFAOYSA-N
XLogP4.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.47
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-hexoxyphenyl)methyl]hexan-1-amine
CID 54807832
4-methylsulfanyl-N-[(3-propoxyphenyl)methyl]butan-1-amine
CID 115639219
4-methylsulfanyl-N-[(4-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 115639283
N-[[4-(2-methoxyethoxy)phenyl]methyl]heptan-1-amine
CID 54797438
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
2-[4-[(hexylamino)methyl]phenoxy]ethanol;hydrochloride
CID 17213255
5-[(4-butoxyphenyl)methylamino]pentanamide
CID 106233532
N-[(4-ethoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291090
N'-[(4-pentoxyphenyl)methyl]ethane-1,2-diamine
CID 60887585
N-[(4-methylphenyl)methyl]-5-methylsulfanylpentan-1-amine
CID 104923086
1-ethyl-4-(4-methylsulfanylbutoxy)benzene
CID 23568587
2-[3-[(4-butoxyphenyl)methylamino]propoxy]ethanol
CID 103992724

Frequently Asked Questions

What is the IUPAC name of N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The IUPAC name of N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine (CID 115639330) is N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine.
What is the SMILES notation for N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The canonical SMILES for N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine is CCCCOc1ccc(CNCCCCSC)cc1.
What is the InChIKey of N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
The InChIKey is TVWLMWLSRIUMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NOS/c1-3-4-12-18-16-9-7-15(8-10-16)14-17-11-5-6-13-19-2/h7-10,17H,3-6,11-14H2,1-2H3.
What are the key properties of N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine?
N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine has a molecular weight of 281.47 g/mol, XLogP of 4.10, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-butoxyphenyl)methyl]-4-methylsulfanylbutan-1-amine is sourced from PubChem (CID 115639330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).