N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine

C14H23NOS — CID 62584307

IUPACN-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine
SMILESCOc1ccc(SCCCNCC(C)C)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)11-15-9-4-10-17-14-7-5-13(16-3)6-8-14/h5-8,12,15H,4,9-11H2,1-3H3
InChIKeyZDUHJHHZZHDINY-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.42
Rot. Bonds8

About N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine

N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine (PubChem CID 62584307) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine
PubChem CID62584307
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC NameN-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine
SMILESCOc1ccc(SCCCNCC(C)C)cc1
InChIInChI=1S/C14H23NOS/c1-12(2)11-15-9-4-10-17-14-7-5-13(16-3)6-8-14/h5-8,12,15H,4,9-11H2,1-3H3
InChIKeyZDUHJHHZZHDINY-UHFFFAOYSA-N
XLogP3.42
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.42
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-[3-[(4-methoxyphenyl)methoxy]propyl]-2-methylpropan-1-amine
CID 62456313
2-methyl-N-[2-(4-propan-2-ylphenyl)sulfanylethyl]propan-1-amine
CID 62582800
1-(4-methoxyphenyl)-2-(3-methylsulfanylpropylamino)ethanol
CID 60760535
N'-[(4-methoxyphenyl)methyl]-N'-methyl-N-(2-methylpropyl)pentane-1,5-diamine
CID 62435035
1-[3-(4-chlorophenyl)sulfanylpropylamino]propan-2-ol
CID 2977504
1-(2-methoxyethylamino)-3-(4-methoxyphenyl)sulfanylpropan-2-ol
CID 115476235
N-[3-(2-bromo-4-methoxyphenoxy)propyl]-2-methylpropan-1-amine
CID 104708357
1-[3-(4-methoxyphenyl)sulfanylpropyl]-3-(4-propan-2-ylphenyl)thiourea
CID 100755456
2-methyl-N-[3-(4-propoxyphenoxy)propyl]propan-1-amine
CID 62485131
N-[2-(4-methoxyphenyl)sulfanylethyl]prop-2-en-1-amine
CID 62584288
4-(3-methylphenyl)sulfanyl-N-(2-methylpropyl)butan-1-amine
CID 55091999
N-(2-methylpropyl)-5-naphthalen-2-yloxypentan-1-amine
CID 63498763

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine?
The IUPAC name of N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine (CID 62584307) is N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine is COc1ccc(SCCCNCC(C)C)cc1.
What is the InChIKey of N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine?
The InChIKey is ZDUHJHHZZHDINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-12(2)11-15-9-4-10-17-14-7-5-13(16-3)6-8-14/h5-8,12,15H,4,9-11H2,1-3H3.
What are the key properties of N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine?
N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methoxyphenyl)sulfanylpropyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62584307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).