4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile

C18H22ClN3O — CID 100770010

IUPAC4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile
SMILESCCCCCc1c(N)cc(C#N)n1CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN3O/c1-2-3-4-5-18-17(21)12-15(13-20)22(18)10-11-23-16-8-6-14(19)7-9-16/h6-9,12H,2-5,10-11,21H2,1H3
InChIKeySLGQIFLTJJKYQA-UHFFFAOYSA-N
MW331.85 g/mol
LogP4.41
Rot. Bonds8

About 4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile

4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile (PubChem CID 100770010) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is 4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile
PubChem CID100770010
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile
SMILESCCCCCc1c(N)cc(C#N)n1CCOc1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN3O/c1-2-3-4-5-18-17(21)12-15(13-20)22(18)10-11-23-16-8-6-14(19)7-9-16/h6-9,12H,2-5,10-11,21H2,1H3
InChIKeySLGQIFLTJJKYQA-UHFFFAOYSA-N
XLogP4.41
TPSA63.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 54.41
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

4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-methylpyrrole-2-carbonitrile
CID 100769987
4-amino-5-[(4-chlorophenyl)methyl]-1-[2-(4-methoxyphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769931
4-amino-1-[(4-methoxyphenyl)methyl]-5-pentylpyrrole-2-carbonitrile
CID 100768502
4-amino-5-[(3-chlorophenyl)methyl]-1-[2-(4-methylphenoxy)ethyl]pyrrole-2-carbonitrile
CID 100769736
4-amino-1-[2-(4-methoxyphenoxy)ethyl]-5-(2-methylpropyl)pyrrole-2-carbonitrile
CID 100769894
4-amino-5-[(4-chlorophenyl)methyl]-1-(2-methoxyethyl)pyrrole-2-carbonitrile
CID 100767755
1-[2-(4-chlorophenoxy)ethyl]-3,5-dimethylpyrrole-2-carbonitrile
CID 84616542
4-amino-5-(2-methylpropyl)-1-pentylpyrrole-2-carbonitrile
CID 100767517
(4-butoxyphenyl)-(4-chlorophenyl)methanamine
CID 105076576
2-(3-amino-5-cyano-2-pentylpyrrol-1-yl)-N-(2-fluorophenyl)acetamide
CID 100769331
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
2-(4-chlorophenoxy)ethyl hexanoate
CID 13257641

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile?
The IUPAC name of 4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile (CID 100770010) is 4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile.
What is the SMILES notation for 4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile?
The canonical SMILES for 4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile is CCCCCc1c(N)cc(C#N)n1CCOc1ccc(Cl)cc1.
What is the InChIKey of 4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile?
The InChIKey is SLGQIFLTJJKYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O/c1-2-3-4-5-18-17(21)12-15(13-20)22(18)10-11-23-16-8-6-14(19)7-9-16/h6-9,12H,2-5,10-11,21H2,1H3.
What are the key properties of 4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile?
4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile has a molecular weight of 331.85 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[2-(4-chlorophenoxy)ethyl]-5-pentylpyrrole-2-carbonitrile is sourced from PubChem (CID 100770010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).