3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine

C15H25NOS — CID 115604278

IUPAC3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine
SMILESCSC(C)CCNCc1cccc(OC(C)C)c1
InChIInChI=1S/C15H25NOS/c1-12(2)17-15-7-5-6-14(10-15)11-16-9-8-13(3)18-4/h5-7,10,12-13,16H,8-9,11H2,1-4H3
InChIKeyJATPZRSUYBVLNI-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.70
Rot. Bonds8

About 3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine

3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine (PubChem CID 115604278) has the molecular formula C15H25NOS and a molecular weight of 267.44 g/mol. Its IUPAC name is 3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine
PubChem CID115604278
Molecular FormulaC15H25NOS
Molecular Weight267.44 g/mol
Exact Mass267.17
IUPAC Name3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine
SMILESCSC(C)CCNCc1cccc(OC(C)C)c1
InChIInChI=1S/C15H25NOS/c1-12(2)17-15-7-5-6-14(10-15)11-16-9-8-13(3)18-4/h5-7,10,12-13,16H,8-9,11H2,1-4H3
InChIKeyJATPZRSUYBVLNI-UHFFFAOYSA-N
XLogP3.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.70
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

1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 39357787
1-methoxy-4-[(3-propan-2-yloxyphenyl)methylamino]butan-2-ol
CID 103876248
N'-methyl-N'-propan-2-yl-N-[(3-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 62634740
2-(3-methoxyphenoxy)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 86854917
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
N'-(2-methoxyethyl)-N'-methyl-N-[(3-propan-2-yloxyphenyl)methyl]ethane-1,2-diamine
CID 62845370
2-(cyclopenten-1-yl)-N-[(3-propan-2-yloxyphenyl)methyl]ethanamine
CID 103845245
3-chloro-N-[(3-methoxyphenyl)methyl]butan-1-amine
CID 65024523
(2R)-N-[(3-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 39245134
(2R)-2-[(3-propan-2-yloxyphenyl)methylamino]propan-1-ol
CID 114985581
4-methyl-N-[(3-propan-2-yloxyphenyl)methyl]pentan-2-amine
CID 61210556
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfanylbutan-1-amine
CID 115604418

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine (CID 115604278) is 3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine is CSC(C)CCNCc1cccc(OC(C)C)c1.
What is the InChIKey of 3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine?
The InChIKey is JATPZRSUYBVLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NOS/c1-12(2)17-15-7-5-6-14(10-15)11-16-9-8-13(3)18-4/h5-7,10,12-13,16H,8-9,11H2,1-4H3.
What are the key properties of 3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine?
3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-[(3-propan-2-yloxyphenyl)methyl]butan-1-amine is sourced from PubChem (CID 115604278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).