3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine

C13H21NOS — CID 61385968

IUPAC3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine
SMILESCOc1cccc(SCCCNC(C)C)c1
InChIInChI=1S/C13H21NOS/c1-11(2)14-8-5-9-16-13-7-4-6-12(10-13)15-3/h4,6-7,10-11,14H,5,8-9H2,1-3H3
InChIKeySEVKNZVGENKNIK-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.18
Rot. Bonds7

About 3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine

3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine (PubChem CID 61385968) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine
PubChem CID61385968
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine
SMILESCOc1cccc(SCCCNC(C)C)c1
InChIInChI=1S/C13H21NOS/c1-11(2)14-8-5-9-16-13-7-4-6-12(10-13)15-3/h4,6-7,10-11,14H,5,8-9H2,1-3H3
InChIKeySEVKNZVGENKNIK-UHFFFAOYSA-N
XLogP3.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.18
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-ethyl-3-(3-methoxyphenyl)sulfanylpropan-1-amine
CID 61385948
N-[2-(3-methoxyphenyl)sulfanylethyl]heptan-2-amine
CID 62582425
1-(3-methoxyphenyl)-N-(2-phenylsulfanylethyl)ethanamine
CID 60976496
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
3-(3-methoxyphenyl)sulfanylpropyl methanesulfonate
CID 102166048
(2R)-1-(3-methoxyphenyl)sulfanylpropan-2-ol
CID 106933261
6-(3-methoxyphenyl)sulfanylhexan-3-one
CID 104623576
5-(3-methoxyphenyl)sulfanylpentanehydrazide
CID 63580608
N-propan-2-yl-3-(4-propan-2-ylphenyl)sulfanylpropan-1-amine
CID 61386053
2-ethyl-2-(ethylamino)-5-(3-methoxyphenyl)sulfanylpentan-1-ol
CID 106810884
4-(3-methoxyphenyl)sulfanyl-2-(methylamino)butan-1-ol
CID 64805744
1-amino-4-(3-methoxyphenyl)sulfanylbutan-2-ol
CID 64813407

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine?
The IUPAC name of 3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine (CID 61385968) is 3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine.
What is the SMILES notation for 3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine?
The canonical SMILES for 3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine is COc1cccc(SCCCNC(C)C)c1.
What is the InChIKey of 3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine?
The InChIKey is SEVKNZVGENKNIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-11(2)14-8-5-9-16-13-7-4-6-12(10-13)15-3/h4,6-7,10-11,14H,5,8-9H2,1-3H3.
What are the key properties of 3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine?
3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)sulfanyl-N-propan-2-ylpropan-1-amine is sourced from PubChem (CID 61385968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).