3-(chloromethyl)aniline

C7H8ClN — CID 18329590

IUPAC3-(chloromethyl)aniline
SMILESNc1cccc(CCl)c1
InChIInChI=1S/C7H8ClN/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,9H2
InChIKeyBWDPPMPQZZILAG-UHFFFAOYSA-N
MW141.60 g/mol
LogP2.01
Rot. Bonds1

About 3-(chloromethyl)aniline

3-(chloromethyl)aniline (PubChem CID 18329590) has the molecular formula C7H8ClN and a molecular weight of 141.60 g/mol. Its IUPAC name is 3-(chloromethyl)aniline.

Molecular Properties

Compound Name3-(chloromethyl)aniline
PubChem CID18329590
Molecular FormulaC7H8ClN
Molecular Weight141.60 g/mol
Exact Mass141.03
IUPAC Name3-(chloromethyl)aniline
SMILESNc1cccc(CCl)c1
InChIInChI=1S/C7H8ClN/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,9H2
InChIKeyBWDPPMPQZZILAG-UHFFFAOYSA-N
XLogP2.01
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.60
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(chloromethyl)aniline;methyl 2-phenylacetate
CID 18329589
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CID 54595012
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CID 7935
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CID 13059978
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CID 154013058
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CID 143596420
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CID 10103334
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CID 18353599
3-(3-fluoropropyl)aniline
CID 83855660
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CID 133188498
benzene-1,3-diamine;hydron
CID 174403382

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)aniline?
The IUPAC name of 3-(chloromethyl)aniline (CID 18329590) is 3-(chloromethyl)aniline.
What is the SMILES notation for 3-(chloromethyl)aniline?
The canonical SMILES for 3-(chloromethyl)aniline is Nc1cccc(CCl)c1.
What is the InChIKey of 3-(chloromethyl)aniline?
The InChIKey is BWDPPMPQZZILAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN/c8-5-6-2-1-3-7(9)4-6/h1-4H,5,9H2.
What are the key properties of 3-(chloromethyl)aniline?
3-(chloromethyl)aniline has a molecular weight of 141.60 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)aniline is sourced from PubChem (CID 18329590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).