4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile

C13H18N2O — CID 78936428

IUPAC4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile
SMILESCc1ccc(OCCCC#N)c([C@H](C)N)c1
InChIInChI=1S/C13H18N2O/c1-10-5-6-13(12(9-10)11(2)15)16-8-4-3-7-14/h5-6,9,11H,3-4,8,15H2,1-2H3/t11-/m0/s1
InChIKeyYWUVBRSFLRKCBX-NSHDSACASA-N
MW218.30 g/mol
LogP2.70
Rot. Bonds5

About 4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile

4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile (PubChem CID 78936428) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile.

Molecular Properties

Compound Name4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile
PubChem CID78936428
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile
SMILESCc1ccc(OCCCC#N)c([C@H](C)N)c1
InChIInChI=1S/C13H18N2O/c1-10-5-6-13(12(9-10)11(2)15)16-8-4-3-7-14/h5-6,9,11H,3-4,8,15H2,1-2H3/t11-/m0/s1
InChIKeyYWUVBRSFLRKCBX-NSHDSACASA-N
XLogP2.70
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.70
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

(1S)-1-[2-(3-fluoropropoxy)-5-methylphenyl]ethanamine
CID 81106656
(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine
CID 104805203
6-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]hexan-1-ol
CID 107702679
1-[5-methyl-2-(3-methylbutoxy)phenyl]ethanamine
CID 43504992
1-[2-(3-ethoxypropoxy)-5-methylphenyl]ethanamine
CID 65176238
5-[4-methyl-2-[1-(methylamino)ethyl]phenoxy]pentanenitrile
CID 54966103
(1S)-1-[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 78936500
(1S)-1-[5-methyl-2-(2-methylsulfanylethoxy)phenyl]ethanamine
CID 104863256
4-(2-chloro-4-methylphenoxy)butanenitrile
CID 62669172
4-(2-ethoxy-5-methylphenyl)pentanenitrile
CID 83933673
1-(5-methyl-2-prop-2-ynoxyphenyl)ethanamine
CID 60889989
1-[2-[2-(diethylamino)ethoxy]-5-methylphenyl]ethanamine
CID 43505039

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile?
The IUPAC name of 4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile (CID 78936428) is 4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile.
What is the SMILES notation for 4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile?
The canonical SMILES for 4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile is Cc1ccc(OCCCC#N)c([C@H](C)N)c1.
What is the InChIKey of 4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile?
The InChIKey is YWUVBRSFLRKCBX-NSHDSACASA-N. The full InChI is InChI=1S/C13H18N2O/c1-10-5-6-13(12(9-10)11(2)15)16-8-4-3-7-14/h5-6,9,11H,3-4,8,15H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile?
4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile has a molecular weight of 218.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1S)-1-aminoethyl]-4-methylphenoxy]butanenitrile is sourced from PubChem (CID 78936428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).