2-[4-(octan-2-ylamino)phenoxy]acetonitrile

C16H24N2O — CID 43129974

IUPAC2-[4-(octan-2-ylamino)phenoxy]acetonitrile
SMILESCCCCCCC(C)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C16H24N2O/c1-3-4-5-6-7-14(2)18-15-8-10-16(11-9-15)19-13-12-17/h8-11,14,18H,3-7,13H2,1-2H3
InChIKeyWILQCILHSFRXCU-UHFFFAOYSA-N
MW260.38 g/mol
LogP4.36
Rot. Bonds9

About 2-[4-(octan-2-ylamino)phenoxy]acetonitrile

2-[4-(octan-2-ylamino)phenoxy]acetonitrile (PubChem CID 43129974) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 2-[4-(octan-2-ylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(octan-2-ylamino)phenoxy]acetonitrile
PubChem CID43129974
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name2-[4-(octan-2-ylamino)phenoxy]acetonitrile
SMILESCCCCCCC(C)Nc1ccc(OCC#N)cc1
InChIInChI=1S/C16H24N2O/c1-3-4-5-6-7-14(2)18-15-8-10-16(11-9-15)19-13-12-17/h8-11,14,18H,3-7,13H2,1-2H3
InChIKeyWILQCILHSFRXCU-UHFFFAOYSA-N
XLogP4.36
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43129975
2-[3-(nonan-2-ylamino)phenoxy]acetonitrile
CID 43721190
1-N,4-N-bis[(2R)-nonan-2-yl]benzene-1,4-diamine
CID 98160565
2-[4-(heptan-4-ylamino)phenoxy]acetonitrile
CID 28653352
N-hexan-2-yl-4-[3-[4-(hexan-2-ylamino)phenoxy]propoxy]aniline
CID 54014240
N-hexan-2-yl-4-[[4-(hexan-2-ylamino)phenoxy]methoxy]aniline
CID 161243666
N-hexan-2-yl-4-propoxyaniline
CID 21311820
5-(heptan-2-ylamino)pyridine-2-carbonitrile
CID 115487559
2-methyl-2-[4-(nonan-2-ylamino)phenyl]propanenitrile
CID 43674379
4-(difluoromethoxy)-N-heptan-2-ylaniline
CID 43099613
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
2-[4-(1-cyclopropylbutylamino)phenoxy]acetonitrile
CID 113354006

Frequently Asked Questions

What is the IUPAC name of 2-[4-(octan-2-ylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[4-(octan-2-ylamino)phenoxy]acetonitrile (CID 43129974) is 2-[4-(octan-2-ylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(octan-2-ylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[4-(octan-2-ylamino)phenoxy]acetonitrile is CCCCCCC(C)Nc1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-(octan-2-ylamino)phenoxy]acetonitrile?
The InChIKey is WILQCILHSFRXCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c1-3-4-5-6-7-14(2)18-15-8-10-16(11-9-15)19-13-12-17/h8-11,14,18H,3-7,13H2,1-2H3.
What are the key properties of 2-[4-(octan-2-ylamino)phenoxy]acetonitrile?
2-[4-(octan-2-ylamino)phenoxy]acetonitrile has a molecular weight of 260.38 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(octan-2-ylamino)phenoxy]acetonitrile is sourced from PubChem (CID 43129974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).