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

C17H25BrN2O — CID 115961536

IUPAC5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
SMILESCc1cc(Br)cc(CNCC(C)C)c1OCCCCC#N
InChIInChI=1S/C17H25BrN2O/c1-13(2)11-20-12-15-10-16(18)9-14(3)17(15)21-8-6-4-5-7-19/h9-10,13,20H,4-6,8,11-12H2,1-3H3
InChIKeyKZYTUIRPSOGJDA-UHFFFAOYSA-N
MW353.30 g/mol
LogP4.58
Rot. Bonds9

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

5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile (PubChem CID 115961536) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
PubChem CID115961536
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
SMILESCc1cc(Br)cc(CNCC(C)C)c1OCCCCC#N
InChIInChI=1S/C17H25BrN2O/c1-13(2)11-20-12-15-10-16(18)9-14(3)17(15)21-8-6-4-5-7-19/h9-10,13,20H,4-6,8,11-12H2,1-3H3
InChIKeyKZYTUIRPSOGJDA-UHFFFAOYSA-N
XLogP4.58
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 54.58
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-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 115961537
5-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]pentanenitrile
CID 112620091
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
N-[[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 112620401
5-[4-bromo-2-(bromomethyl)-6-methylphenoxy]pentanenitrile
CID 112621311
4-[4-bromo-2-methyl-6-(methylaminomethyl)phenoxy]butanenitrile
CID 112620093
4-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 112620359
5-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63061507
1-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 112620396
5-[2-(2-aminoethyl)-4-bromo-6-methylphenoxy]pentanenitrile
CID 112621576
4-[2,6-dimethyl-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 63061854
5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63058137

Frequently Asked Questions

What is the IUPAC name of 5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile (CID 115961536) is 5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile is Cc1cc(Br)cc(CNCC(C)C)c1OCCCCC#N.
What is the InChIKey of 5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The InChIKey is KZYTUIRPSOGJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-13(2)11-20-12-15-10-16(18)9-14(3)17(15)21-8-6-4-5-7-19/h9-10,13,20H,4-6,8,11-12H2,1-3H3.
What are the key properties of 5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile has a molecular weight of 353.30 g/mol, XLogP of 4.58, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-bromo-2-methyl-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile is sourced from PubChem (CID 115961536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).