N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride

C16H23Cl3N2 — CID 175067673

IUPACN-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride
SMILESCN(C)Cc1ccccc1.Cl.Cl.ClNCc1ccccc1
InChIInChI=1S/C9H13N.C7H8ClN.2ClH/c1-10(2)8-9-6-4-3-5-7-9;8-9-6-7-4-2-1-3-5-7;;/h3-7H,8H2,1-2H3;1-5,9H,6H2;2*1H
InChIKeyDLIAODDNWUITFM-UHFFFAOYSA-N
MW349.73 g/mol
LogP4.52
Rot. Bonds4

About N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride

N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride (PubChem CID 175067673) has the molecular formula C16H23Cl3N2 and a molecular weight of 349.73 g/mol. Its IUPAC name is N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride.

Molecular Properties

Compound NameN-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride
PubChem CID175067673
Molecular FormulaC16H23Cl3N2
Molecular Weight349.73 g/mol
Exact Mass348.09
IUPAC NameN-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride
SMILESCN(C)Cc1ccccc1.Cl.Cl.ClNCc1ccccc1
InChIInChI=1S/C9H13N.C7H8ClN.2ClH/c1-10(2)8-9-6-4-3-5-7-9;8-9-6-7-4-2-1-3-5-7;;/h3-7H,8H2,1-2H3;1-5,9H,6H2;2*1H
InChIKeyDLIAODDNWUITFM-UHFFFAOYSA-N
XLogP4.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.73
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride?
The IUPAC name of N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride (CID 175067673) is N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride.
What is the SMILES notation for N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride?
The canonical SMILES for N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride is CN(C)Cc1ccccc1.Cl.Cl.ClNCc1ccccc1.
What is the InChIKey of N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride?
The InChIKey is DLIAODDNWUITFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.C7H8ClN.2ClH/c1-10(2)8-9-6-4-3-5-7-9;8-9-6-7-4-2-1-3-5-7;;/h3-7H,8H2,1-2H3;1-5,9H,6H2;2*1H.
What are the key properties of N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride?
N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride has a molecular weight of 349.73 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-phenylmethanamine;N,N-dimethyl-1-phenylmethanamine;dihydrochloride is sourced from PubChem (CID 175067673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).