[4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride

C13H21Cl2N — CID 18413287

IUPAC[4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride
SMILESCC(C)[N+](C)(C)Cc1ccc(CCl)cc1.[Cl-]
InChIInChI=1S/C13H21ClN.ClH/c1-11(2)15(3,4)10-13-7-5-12(9-14)6-8-13;/h5-8,11H,9-10H2,1-4H3;1H/q+1;/p-1
InChIKeyANFKVIBAVIDXRD-UHFFFAOYSA-M
MW262.22 g/mol
LogP0.41
Rot. Bonds4

About [4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride

[4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride (PubChem CID 18413287) has the molecular formula C13H21Cl2N and a molecular weight of 262.22 g/mol. Its IUPAC name is [4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride.

Molecular Properties

Compound Name[4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride
PubChem CID18413287
Molecular FormulaC13H21Cl2N
Molecular Weight262.22 g/mol
Exact Mass261.11
IUPAC Name[4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride
SMILESCC(C)[N+](C)(C)Cc1ccc(CCl)cc1.[Cl-]
InChIInChI=1S/C13H21ClN.ClH/c1-11(2)15(3,4)10-13-7-5-12(9-14)6-8-13;/h5-8,11H,9-10H2,1-4H3;1H/q+1;/p-1
InChIKeyANFKVIBAVIDXRD-UHFFFAOYSA-M
XLogP0.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.22
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride?
The IUPAC name of [4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride (CID 18413287) is [4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride.
What is the SMILES notation for [4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride?
The canonical SMILES for [4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride is CC(C)[N+](C)(C)Cc1ccc(CCl)cc1.[Cl-].
What is the InChIKey of [4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride?
The InChIKey is ANFKVIBAVIDXRD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H21ClN.ClH/c1-11(2)15(3,4)10-13-7-5-12(9-14)6-8-13;/h5-8,11H,9-10H2,1-4H3;1H/q+1;/p-1.
What are the key properties of [4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride?
[4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride has a molecular weight of 262.22 g/mol, XLogP of 0.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(chloromethyl)phenyl]methyl-dimethyl-propan-2-ylazanium chloride is sourced from PubChem (CID 18413287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).