2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile

C9H18N2OS — CID 63855968

IUPAC2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile
SMILESCCNC(C#N)CSCCCOC
InChIInChI=1S/C9H18N2OS/c1-3-11-9(7-10)8-13-6-4-5-12-2/h9,11H,3-6,8H2,1-2H3
InChIKeyHFTCNBKNHDDPRX-UHFFFAOYSA-N
MW202.32 g/mol
LogP1.26
Rot. Bonds8

About 2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile

2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile (PubChem CID 63855968) has the molecular formula C9H18N2OS and a molecular weight of 202.32 g/mol. Its IUPAC name is 2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile.

Molecular Properties

Compound Name2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile
PubChem CID63855968
Molecular FormulaC9H18N2OS
Molecular Weight202.32 g/mol
Exact Mass202.11
IUPAC Name2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile
SMILESCCNC(C#N)CSCCCOC
InChIInChI=1S/C9H18N2OS/c1-3-11-9(7-10)8-13-6-4-5-12-2/h9,11H,3-6,8H2,1-2H3
InChIKeyHFTCNBKNHDDPRX-UHFFFAOYSA-N
XLogP1.26
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methoxyethylsulfanyl)ethyl]propan-2-amine
CID 61385843
N-[2-(2-ethoxyethylsulfanyl)ethyl]propan-2-amine
CID 156154519
N-[2-(3-methoxypropylsulfanyl)ethyl]cyclopropanamine
CID 55260022
3-(2-methoxyethylsulfanyl)-N-propan-2-ylpropan-1-amine
CID 61385826
N-[3-(2-methoxyethylsulfanyl)propyl]cyclopropanamine
CID 61385827
3-(2-Hydroxyethylsulfanyl)-2-(methylamino)propanenitrile
CID 61919442
2-(Ethylamino)-3-(2-hydroxyethylsulfanyl)propanenitrile
CID 61919443
3-(2-Hydroxyethylsulfanyl)-2-(propylamino)propanenitrile
CID 61919444
3-(2-Hydroxyethylsulfanyl)-2-(propan-2-ylamino)propanenitrile
CID 61919651
2-(Ethylamino)-3-propan-2-ylsulfanylpropanenitrile
CID 61920319
2-(Propan-2-ylamino)-3-propan-2-ylsulfanylpropanenitrile
CID 61920321
2-(Ethylamino)-3-propylsulfanylpropanenitrile
CID 61920494

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile?
The IUPAC name of 2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile (CID 63855968) is 2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile.
What is the SMILES notation for 2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile?
The canonical SMILES for 2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile is CCNC(C#N)CSCCCOC.
What is the InChIKey of 2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile?
The InChIKey is HFTCNBKNHDDPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2OS/c1-3-11-9(7-10)8-13-6-4-5-12-2/h9,11H,3-6,8H2,1-2H3.
What are the key properties of 2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile?
2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile has a molecular weight of 202.32 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-(3-methoxypropylsulfanyl)propanenitrile is sourced from PubChem (CID 63855968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).