4-(2-chloroethyl)-N-pentylaniline

C13H20ClN — CID 65023933

IUPAC4-(2-chloroethyl)-N-pentylaniline
SMILESCCCCCNc1ccc(CCCl)cc1
InChIInChI=1S/C13H20ClN/c1-2-3-4-11-15-13-7-5-12(6-8-13)9-10-14/h5-8,15H,2-4,9-11H2,1H3
InChIKeyZBXPBDMJOBJXPQ-UHFFFAOYSA-N
MW225.76 g/mol
LogP4.07
Rot. Bonds7

About 4-(2-chloroethyl)-N-pentylaniline

4-(2-chloroethyl)-N-pentylaniline (PubChem CID 65023933) has the molecular formula C13H20ClN and a molecular weight of 225.76 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-pentylaniline.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-pentylaniline
PubChem CID65023933
Molecular FormulaC13H20ClN
Molecular Weight225.76 g/mol
Exact Mass225.13
IUPAC Name4-(2-chloroethyl)-N-pentylaniline
SMILESCCCCCNc1ccc(CCCl)cc1
InChIInChI=1S/C13H20ClN/c1-2-3-4-11-15-13-7-5-12(6-8-13)9-10-14/h5-8,15H,2-4,9-11H2,1H3
InChIKeyZBXPBDMJOBJXPQ-UHFFFAOYSA-N
XLogP4.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.76
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-N-hexylaniline
CID 65025803
2-[4-(pentadecylamino)phenyl]ethanol
CID 20525862
N-[4-(2-chloroethyl)phenyl]-N',N'-diethylethane-1,2-diamine
CID 107913689
4-(2-chloroethyl)-N-(2-ethoxyethyl)aniline
CID 65024049
5-(4-butylanilino)pentan-1-ol
CID 62228069
N-(3-methylsulfanylpropyl)-4-pentylaniline
CID 29286624
N-(3,3-dimethylbutyl)-4-pentylaniline
CID 63421581
4-pentyl-N-(2-phenylethyl)aniline
CID 29284918
6-(4-propylanilino)hexan-1-ol
CID 103868001
4-fluoro-N-heptylaniline
CID 43129312
4-methyl-N-octylaniline
CID 11816856
2-[4-(nonylamino)phenyl]acetonitrile
CID 63491741

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-pentylaniline?
The IUPAC name of 4-(2-chloroethyl)-N-pentylaniline (CID 65023933) is 4-(2-chloroethyl)-N-pentylaniline.
What is the SMILES notation for 4-(2-chloroethyl)-N-pentylaniline?
The canonical SMILES for 4-(2-chloroethyl)-N-pentylaniline is CCCCCNc1ccc(CCCl)cc1.
What is the InChIKey of 4-(2-chloroethyl)-N-pentylaniline?
The InChIKey is ZBXPBDMJOBJXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN/c1-2-3-4-11-15-13-7-5-12(6-8-13)9-10-14/h5-8,15H,2-4,9-11H2,1H3.
What are the key properties of 4-(2-chloroethyl)-N-pentylaniline?
4-(2-chloroethyl)-N-pentylaniline has a molecular weight of 225.76 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-pentylaniline is sourced from PubChem (CID 65023933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).