4-chloro-3-[(dimethylamino)methyl]aniline

C9H13ClN2 — CID 28721435

IUPAC4-chloro-3-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1cc(N)ccc1Cl
InChIInChI=1S/C9H13ClN2/c1-12(2)6-7-5-8(11)3-4-9(7)10/h3-5H,6,11H2,1-2H3
InChIKeyCMEATEQCIZPULA-UHFFFAOYSA-N
MW184.67 g/mol
LogP1.98
Rot. Bonds2

About 4-chloro-3-[(dimethylamino)methyl]aniline

4-chloro-3-[(dimethylamino)methyl]aniline (PubChem CID 28721435) has the molecular formula C9H13ClN2 and a molecular weight of 184.67 g/mol. Its IUPAC name is 4-chloro-3-[(dimethylamino)methyl]aniline.

Molecular Properties

Compound Name4-chloro-3-[(dimethylamino)methyl]aniline
PubChem CID28721435
Molecular FormulaC9H13ClN2
Molecular Weight184.67 g/mol
Exact Mass184.08
IUPAC Name4-chloro-3-[(dimethylamino)methyl]aniline
SMILESCN(C)Cc1cc(N)ccc1Cl
InChIInChI=1S/C9H13ClN2/c1-12(2)6-7-5-8(11)3-4-9(7)10/h3-5H,6,11H2,1-2H3
InChIKeyCMEATEQCIZPULA-UHFFFAOYSA-N
XLogP1.98
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.67
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(dimethylamino)methyl]aniline?
The IUPAC name of 4-chloro-3-[(dimethylamino)methyl]aniline (CID 28721435) is 4-chloro-3-[(dimethylamino)methyl]aniline.
What is the SMILES notation for 4-chloro-3-[(dimethylamino)methyl]aniline?
The canonical SMILES for 4-chloro-3-[(dimethylamino)methyl]aniline is CN(C)Cc1cc(N)ccc1Cl.
What is the InChIKey of 4-chloro-3-[(dimethylamino)methyl]aniline?
The InChIKey is CMEATEQCIZPULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2/c1-12(2)6-7-5-8(11)3-4-9(7)10/h3-5H,6,11H2,1-2H3.
What are the key properties of 4-chloro-3-[(dimethylamino)methyl]aniline?
4-chloro-3-[(dimethylamino)methyl]aniline has a molecular weight of 184.67 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(dimethylamino)methyl]aniline is sourced from PubChem (CID 28721435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).