4-(3-chloropropyl)aniline

C9H12ClN — CID 11805171

IUPAC4-(3-chloropropyl)aniline
SMILESNc1ccc(CCCCl)cc1
InChIInChI=1S/C9H12ClN/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,1-2,7,11H2
InChIKeySZLGIQPBYMYKCI-UHFFFAOYSA-N
MW169.65 g/mol
LogP2.44
Rot. Bonds3

About 4-(3-chloropropyl)aniline

4-(3-chloropropyl)aniline (PubChem CID 11805171) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 4-(3-chloropropyl)aniline.

Molecular Properties

Compound Name4-(3-chloropropyl)aniline
PubChem CID11805171
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name4-(3-chloropropyl)aniline
SMILESNc1ccc(CCCCl)cc1
InChIInChI=1S/C9H12ClN/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,1-2,7,11H2
InChIKeySZLGIQPBYMYKCI-UHFFFAOYSA-N
XLogP2.44
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(3-chloropropyl)-4-methylbenzene
CID 12932085
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
4-dodecylaniline;nonadecane
CID 155059812
4-hexadecylaniline
CID 571906
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-[7-[4-(4-aminophenoxy)phenyl]heptyl]aniline
CID 59646168
4-[4-[4-(4-aminophenyl)butylsulfonyl]butyl]aniline
CID 70555486
4-(3-chloropropyl)benzoyl chloride
CID 86624859
5-(4-aminophenyl)pentanenitrile
CID 13350835
4-[3-(dimethylamino)propyl]aniline;ethane
CID 144651557
3-(4-aminophenyl)propyl-hydroxy-oxophosphanium
CID 67480214
4-[3-[4-(aminodiazenyl)phenyl]propyl]aniline
CID 122546962

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)aniline?
The IUPAC name of 4-(3-chloropropyl)aniline (CID 11805171) is 4-(3-chloropropyl)aniline.
What is the SMILES notation for 4-(3-chloropropyl)aniline?
The canonical SMILES for 4-(3-chloropropyl)aniline is Nc1ccc(CCCCl)cc1.
What is the InChIKey of 4-(3-chloropropyl)aniline?
The InChIKey is SZLGIQPBYMYKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c10-7-1-2-8-3-5-9(11)6-4-8/h3-6H,1-2,7,11H2.
What are the key properties of 4-(3-chloropropyl)aniline?
4-(3-chloropropyl)aniline has a molecular weight of 169.65 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)aniline is sourced from PubChem (CID 11805171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).