5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile

C18H28N2O — CID 63061507

IUPAC5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
SMILESCc1cc(CNCC(C)C)cc(C)c1OCCCCC#N
InChIInChI=1S/C18H28N2O/c1-14(2)12-20-13-17-10-15(3)18(16(4)11-17)21-9-7-5-6-8-19/h10-11,14,20H,5-7,9,12-13H2,1-4H3
InChIKeySHAVLRDCLJPVIN-UHFFFAOYSA-N
MW288.44 g/mol
LogP4.12
Rot. Bonds9

About 5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile

5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile (PubChem CID 63061507) has the molecular formula C18H28N2O and a molecular weight of 288.44 g/mol. Its IUPAC name is 5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
PubChem CID63061507
Molecular FormulaC18H28N2O
Molecular Weight288.44 g/mol
Exact Mass288.22
IUPAC Name5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
SMILESCc1cc(CNCC(C)C)cc(C)c1OCCCCC#N
InChIInChI=1S/C18H28N2O/c1-14(2)12-20-13-17-10-15(3)18(16(4)11-17)21-9-7-5-6-8-19/h10-11,14,20H,5-7,9,12-13H2,1-4H3
InChIKeySHAVLRDCLJPVIN-UHFFFAOYSA-N
XLogP4.12
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.44
LogP ≤ 54.12
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

4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 63061854
N-[[4-(4-methoxybutoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
CID 104647029
N-[(3,5-dimethyl-4-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63061678
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115961536
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
N-[[3,5-dimethyl-4-(2-methylpropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63499791
4-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
N-[[4-(methoxymethoxy)-3,5-dimethylphenyl]methyl]-2-methylpropan-1-amine
CID 65365718
5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63058137
2-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 63061508
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
5-[[3,5-dimethyl-4-(pyridin-2-ylmethoxy)phenyl]methylamino]pentanenitrile
CID 119115265

Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile (CID 63061507) is 5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile is Cc1cc(CNCC(C)C)cc(C)c1OCCCCC#N.
What is the InChIKey of 5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The InChIKey is SHAVLRDCLJPVIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O/c1-14(2)12-20-13-17-10-15(3)18(16(4)11-17)21-9-7-5-6-8-19/h10-11,14,20H,5-7,9,12-13H2,1-4H3.
What are the key properties of 5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile has a molecular weight of 288.44 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile is sourced from PubChem (CID 63061507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).