4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile

C10H14N2O — CID 81401126

IUPAC4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile
SMILESC[C@H](NCCCC#N)c1ccco1
InChIInChI=1S/C10H14N2O/c1-9(10-5-4-8-13-10)12-7-3-2-6-11/h4-5,8-9,12H,2-3,7H2,1H3/t9-/m0/s1
InChIKeyFRTYVJAQEPDODN-VIFPVBQESA-N
MW178.24 g/mol
LogP2.23
Rot. Bonds5

About 4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile

4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile (PubChem CID 81401126) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile.

Molecular Properties

Compound Name4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile
PubChem CID81401126
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile
SMILESC[C@H](NCCCC#N)c1ccco1
InChIInChI=1S/C10H14N2O/c1-9(10-5-4-8-13-10)12-7-3-2-6-11/h4-5,8-9,12H,2-3,7H2,1H3/t9-/m0/s1
InChIKeyFRTYVJAQEPDODN-VIFPVBQESA-N
XLogP2.23
TPSA48.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 52.23
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

5-[1-(furan-2-yl)ethylamino]pentanenitrile
CID 60698105
3-[[(1R)-1-(furan-2-yl)ethyl]amino]propan-1-ol
CID 28714744
N'-[1-(furan-2-yl)ethyl]propane-1,3-diamine
CID 60889681
N-[1-(furan-2-yl)ethyl]nonan-1-amine
CID 43535684
N-[(1S)-1-(furan-2-yl)ethyl]but-3-yn-1-amine
CID 81399861
N-[(1R)-1-(furan-2-yl)ethyl]octan-1-amine
CID 81403081
N-[1-(furan-2-yl)ethyl]-3-methoxypropan-1-amine
CID 43205063
3-[[(1R)-1-(furan-2-yl)ethyl]amino]butanenitrile
CID 81400905
N-[1-(furan-2-yl)ethyl]-4-phenylbutan-1-amine
CID 115708089
1-(furan-2-yl)-N-[2-(3-methylbutoxy)ethyl]ethanamine
CID 61483869
N-(cyanomethyl)-2-[[(1R)-1-(furan-2-yl)ethyl]amino]acetamide
CID 81400149
1-(furan-2-yl)-N-[2-(1-methylpyrazol-3-yl)ethyl]ethanamine
CID 104629058

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile?
The IUPAC name of 4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile (CID 81401126) is 4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile.
What is the SMILES notation for 4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile?
The canonical SMILES for 4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile is C[C@H](NCCCC#N)c1ccco1.
What is the InChIKey of 4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile?
The InChIKey is FRTYVJAQEPDODN-VIFPVBQESA-N. The full InChI is InChI=1S/C10H14N2O/c1-9(10-5-4-8-13-10)12-7-3-2-6-11/h4-5,8-9,12H,2-3,7H2,1H3/t9-/m0/s1.
What are the key properties of 4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile?
4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile has a molecular weight of 178.24 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S)-1-(furan-2-yl)ethyl]amino]butanenitrile is sourced from PubChem (CID 81401126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).