5-(chloromethyl)-2-propan-2-ylaniline

C10H14ClN — CID 89209031

IUPAC5-(chloromethyl)-2-propan-2-ylaniline
SMILESCC(C)c1ccc(CCl)cc1N
InChIInChI=1S/C10H14ClN/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7H,6,12H2,1-2H3
InChIKeyYDVFJSJNOOPKFK-UHFFFAOYSA-N
MW183.68 g/mol
LogP3.13
Rot. Bonds2

About 5-(chloromethyl)-2-propan-2-ylaniline

5-(chloromethyl)-2-propan-2-ylaniline (PubChem CID 89209031) has the molecular formula C10H14ClN and a molecular weight of 183.68 g/mol. Its IUPAC name is 5-(chloromethyl)-2-propan-2-ylaniline.

Molecular Properties

Compound Name5-(chloromethyl)-2-propan-2-ylaniline
PubChem CID89209031
Molecular FormulaC10H14ClN
Molecular Weight183.68 g/mol
Exact Mass183.08
IUPAC Name5-(chloromethyl)-2-propan-2-ylaniline
SMILESCC(C)c1ccc(CCl)cc1N
InChIInChI=1S/C10H14ClN/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7H,6,12H2,1-2H3
InChIKeyYDVFJSJNOOPKFK-UHFFFAOYSA-N
XLogP3.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.68
LogP ≤ 53.13
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-(3-amino-4-propan-2-ylphenyl)propane-1-thiol
CID 130271394
1-[2-amino-4-(chloromethyl)phenyl]-1-bromopropan-2-one
CID 118849185
2-propan-2-yl-5-(2-propan-2-yloxyethyl)aniline
CID 176584221
5-(chloromethyl)-2-propan-2-ylbenzonitrile
CID 58020865
(1R)-1-[2-amino-4-(3-chloropropyl)phenyl]ethanol
CID 67672985
1-[2-amino-5-(chloromethyl)phenyl]-1-chloropropan-2-one
CID 131168225
4-(chloromethyl)-2-methylaniline
CID 15510059
ethane;5-methyl-2-propan-2-ylaniline
CID 142850696
1-[2-amino-4-(chloromethyl)phenyl]-2-bromopropan-1-one
CID 118804129
5-(pentafluoro-λ6-sulfanyl)-2-propan-2-ylaniline
CID 172563907
5-(chloromethyl)-2-phenylaniline
CID 89208885
2-amino-4-(chloromethyl)benzenesulfonamide
CID 163399094

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-propan-2-ylaniline?
The IUPAC name of 5-(chloromethyl)-2-propan-2-ylaniline (CID 89209031) is 5-(chloromethyl)-2-propan-2-ylaniline.
What is the SMILES notation for 5-(chloromethyl)-2-propan-2-ylaniline?
The canonical SMILES for 5-(chloromethyl)-2-propan-2-ylaniline is CC(C)c1ccc(CCl)cc1N.
What is the InChIKey of 5-(chloromethyl)-2-propan-2-ylaniline?
The InChIKey is YDVFJSJNOOPKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN/c1-7(2)9-4-3-8(6-11)5-10(9)12/h3-5,7H,6,12H2,1-2H3.
What are the key properties of 5-(chloromethyl)-2-propan-2-ylaniline?
5-(chloromethyl)-2-propan-2-ylaniline has a molecular weight of 183.68 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-propan-2-ylaniline is sourced from PubChem (CID 89209031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).