5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile

C16H23ClN2O2 — CID 104664930

IUPAC5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
SMILESCOc1cc(Cl)cc(CNC(C)C)c1OCCCCC#N
InChIInChI=1S/C16H23ClN2O2/c1-12(2)19-11-13-9-14(17)10-15(20-3)16(13)21-8-6-4-5-7-18/h9-10,12,19H,4-6,8,11H2,1-3H3
InChIKeyINNRCOYVLBCGJK-UHFFFAOYSA-N
MW310.83 g/mol
LogP3.92
Rot. Bonds9

About 5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile

5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile (PubChem CID 104664930) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is 5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile.

Molecular Properties

Compound Name5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
PubChem CID104664930
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Name5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
SMILESCOc1cc(Cl)cc(CNC(C)C)c1OCCCCC#N
InChIInChI=1S/C16H23ClN2O2/c1-12(2)19-11-13-9-14(17)10-15(20-3)16(13)21-8-6-4-5-7-18/h9-10,12,19H,4-6,8,11H2,1-3H3
InChIKeyINNRCOYVLBCGJK-UHFFFAOYSA-N
XLogP3.92
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(5-chloro-3-methoxy-2-pent-4-enoxyphenyl)methyl]propan-2-amine
CID 104664905
N-[[5-chloro-2-(2-ethoxyethoxy)-3-methoxyphenyl]methyl]propan-2-amine
CID 104664891
N-[(5-chloro-2-ethoxy-3-methoxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17156731
N-[[5-chloro-3-methoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]propan-2-amine
CID 114471775
2-[2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]ethoxy]ethanol
CID 104664875
N-[[5-chloro-3-methoxy-2-(2-methylprop-2-enoxy)phenyl]methyl]propan-2-amine
CID 104664908
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 104664877
5-[4-bromo-2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile
CID 115961450
5-[2,4-dichloro-6-[(2-methylpropylamino)methyl]phenoxy]pentanenitrile
CID 63058137
2-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]-N-ethylacetamide
CID 104664912
1-[5-chloro-3-methoxy-2-[2-(2-methylpropoxy)ethoxy]phenyl]-N-methylmethanamine
CID 106450713
4-[4-methoxy-2-[(propan-2-ylamino)methyl]phenoxy]butanenitrile
CID 60878158

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
The IUPAC name of 5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile (CID 104664930) is 5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile.
What is the SMILES notation for 5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
The canonical SMILES for 5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile is COc1cc(Cl)cc(CNC(C)C)c1OCCCCC#N.
What is the InChIKey of 5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
The InChIKey is INNRCOYVLBCGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-12(2)19-11-13-9-14(17)10-15(20-3)16(13)21-8-6-4-5-7-18/h9-10,12,19H,4-6,8,11H2,1-3H3.
What are the key properties of 5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile?
5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile has a molecular weight of 310.83 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-2-methoxy-6-[(propan-2-ylamino)methyl]phenoxy]pentanenitrile is sourced from PubChem (CID 104664930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).