5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile

C16H23ClN2O — CID 114320034

IUPAC5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
SMILESCC(C)CNCc1c(Cl)cccc1OCCCCC#N
InChIInChI=1S/C16H23ClN2O/c1-13(2)11-19-12-14-15(17)7-6-8-16(14)20-10-5-3-4-9-18/h6-8,13,19H,3-5,10-12H2,1-2H3
InChIKeySGBHRRDDUYXNOV-UHFFFAOYSA-N
MW294.83 g/mol
LogP4.16
Rot. Bonds9

About 5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile

5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile (PubChem CID 114320034) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
PubChem CID114320034
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
SMILESCC(C)CNCc1c(Cl)cccc1OCCCCC#N
InChIInChI=1S/C16H23ClN2O/c1-13(2)11-19-12-14-15(17)7-6-8-16(14)20-10-5-3-4-9-18/h6-8,13,19H,3-5,10-12H2,1-2H3
InChIKeySGBHRRDDUYXNOV-UHFFFAOYSA-N
XLogP4.16
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.16
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

N-[(2-chloro-6-propoxyphenyl)methyl]-2-methylpropan-1-amine
CID 114320040
5-[2-chloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 115954801
5-[2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63057328
4-[2-[(tert-butylamino)methyl]-3-chlorophenoxy]butanenitrile
CID 114319867
N-[[2-chloro-6-(methoxymethoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114319956
4-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]-2-methylbutan-2-ol
CID 114319981
5-[2-(aminomethyl)-3-chlorophenoxy]pentanenitrile
CID 114318568
N-[[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 113276768
N-[(2-chloro-6-phenoxyphenyl)methyl]-2-methylpropan-1-amine
CID 63552374
N-[[2-[(4-bromothiophen-2-yl)methoxy]-6-chlorophenyl]methyl]-2-methylpropan-1-amine
CID 114319974
N-[[2-chloro-6-(3-chlorophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63552562
5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63058137

Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile (CID 114320034) is 5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile is CC(C)CNCc1c(Cl)cccc1OCCCCC#N.
What is the InChIKey of 5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
The InChIKey is SGBHRRDDUYXNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-13(2)11-19-12-14-15(17)7-6-8-16(14)20-10-5-3-4-9-18/h6-8,13,19H,3-5,10-12H2,1-2H3.
What are the key properties of 5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile?
5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile has a molecular weight of 294.83 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-2-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile is sourced from PubChem (CID 114320034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).