4-(chloromethyl)-N,N-dimethylaniline;hydrochloride

C9H13Cl2N — CID 18934874

IUPAC4-(chloromethyl)-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc(CCl)cc1.Cl
InChIInChI=1S/C9H12ClN.ClH/c1-11(2)9-5-3-8(7-10)4-6-9;/h3-6H,7H2,1-2H3;1H
InChIKeyVORNGBNHDONIJP-UHFFFAOYSA-N
MW206.12 g/mol
LogP2.91
Rot. Bonds2

About 4-(chloromethyl)-N,N-dimethylaniline;hydrochloride

4-(chloromethyl)-N,N-dimethylaniline;hydrochloride (PubChem CID 18934874) has the molecular formula C9H13Cl2N and a molecular weight of 206.12 g/mol. Its IUPAC name is 4-(chloromethyl)-N,N-dimethylaniline;hydrochloride.

Molecular Properties

Compound Name4-(chloromethyl)-N,N-dimethylaniline;hydrochloride
PubChem CID18934874
Molecular FormulaC9H13Cl2N
Molecular Weight206.12 g/mol
Exact Mass205.04
IUPAC Name4-(chloromethyl)-N,N-dimethylaniline;hydrochloride
SMILESCN(C)c1ccc(CCl)cc1.Cl
InChIInChI=1S/C9H12ClN.ClH/c1-11(2)9-5-3-8(7-10)4-6-9;/h3-6H,7H2,1-2H3;1H
InChIKeyVORNGBNHDONIJP-UHFFFAOYSA-N
XLogP2.91
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.12
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N,N-dimethylaniline;hydrochloride?
The IUPAC name of 4-(chloromethyl)-N,N-dimethylaniline;hydrochloride (CID 18934874) is 4-(chloromethyl)-N,N-dimethylaniline;hydrochloride.
What is the SMILES notation for 4-(chloromethyl)-N,N-dimethylaniline;hydrochloride?
The canonical SMILES for 4-(chloromethyl)-N,N-dimethylaniline;hydrochloride is CN(C)c1ccc(CCl)cc1.Cl.
What is the InChIKey of 4-(chloromethyl)-N,N-dimethylaniline;hydrochloride?
The InChIKey is VORNGBNHDONIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN.ClH/c1-11(2)9-5-3-8(7-10)4-6-9;/h3-6H,7H2,1-2H3;1H.
What are the key properties of 4-(chloromethyl)-N,N-dimethylaniline;hydrochloride?
4-(chloromethyl)-N,N-dimethylaniline;hydrochloride has a molecular weight of 206.12 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N,N-dimethylaniline;hydrochloride is sourced from PubChem (CID 18934874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).