4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile

C14H18ClNO — CID 43351983

IUPAC4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
SMILESCc1cc(Cl)c(C(C)C)cc1OCCCC#N
InChIInChI=1S/C14H18ClNO/c1-10(2)12-9-14(11(3)8-13(12)15)17-7-5-4-6-16/h8-10H,4-5,7H2,1-3H3
InChIKeyRIDRTPHNDLNHSV-UHFFFAOYSA-N
MW251.76 g/mol
LogP4.45
Rot. Bonds5

About 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile

4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile (PubChem CID 43351983) has the molecular formula C14H18ClNO and a molecular weight of 251.76 g/mol. Its IUPAC name is 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile.

Molecular Properties

Compound Name4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
PubChem CID43351983
Molecular FormulaC14H18ClNO
Molecular Weight251.76 g/mol
Exact Mass251.11
IUPAC Name4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile
SMILESCc1cc(Cl)c(C(C)C)cc1OCCCC#N
InChIInChI=1S/C14H18ClNO/c1-10(2)12-9-14(11(3)8-13(12)15)17-7-5-4-6-16/h8-10H,4-5,7H2,1-3H3
InChIKeyRIDRTPHNDLNHSV-UHFFFAOYSA-N
XLogP4.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.76
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-chloro-4-(3-chloropropoxy)-5-methyl-2-propan-2-ylbenzene
CID 43169722
1-chloro-4-(2-methoxyethoxy)-5-methyl-2-propan-2-ylbenzene
CID 112812708
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-2-methylpropanenitrile
CID 43174896
3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoic acid
CID 16772315
N-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-3-methylbutan-2-amine
CID 63517874
2-[1-[(4-chloro-2-methyl-5-propan-2-ylphenoxy)methyl]cyclopropyl]acetonitrile
CID 65495310
methyl 3-(4-chloro-2-methyl-5-propan-2-ylphenoxy)propanoate
CID 43351528
5-(4-chloro-2-methyl-5-propan-2-ylphenoxy)-N'-hydroxypentanimidamide
CID 76905959
4-(2-chloro-4-methylphenoxy)butanenitrile
CID 62669172
4-(chloromethyl)-2-[2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)ethyl]-1,3-thiazole
CID 43169736
1-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pentan-2-one
CID 55221165
2-(4-chloro-2-methyl-5-propan-2-ylphenoxy)pyridine-3-carbonitrile
CID 43240834

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile?
The IUPAC name of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile (CID 43351983) is 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile.
What is the SMILES notation for 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile?
The canonical SMILES for 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile is Cc1cc(Cl)c(C(C)C)cc1OCCCC#N.
What is the InChIKey of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile?
The InChIKey is RIDRTPHNDLNHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO/c1-10(2)12-9-14(11(3)8-13(12)15)17-7-5-4-6-16/h8-10H,4-5,7H2,1-3H3.
What are the key properties of 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile?
4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile has a molecular weight of 251.76 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methyl-5-propan-2-ylphenoxy)butanenitrile is sourced from PubChem (CID 43351983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).