N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride

C24H42Cl2N4 — CID 160584812

IUPACN-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCCl.CN(C)CCN(C)Cc1ccccc1.Cl.[2H]C([2H])([2H])NCc1ccccc1
InChIInChI=1S/C12H20N2.C8H11N.C4H10ClN.ClH/c1-13(2)9-10-14(3)11-12-7-5-4-6-8-12;1-9-7-8-5-3-2-4-6-8;1-6(2)4-3-5;/h4-8H,9-11H2,1-3H3;2-6,9H,7H2,1H3;3-4H2,1-2H3;1H/i;1D3;;
InChIKeyRQCSOFWVESQMBR-LPGALAGZSA-N
MW460.55 g/mol
LogP4.29
Rot. Bonds10

About N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride

N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride (PubChem CID 160584812) has the molecular formula C24H42Cl2N4 and a molecular weight of 460.55 g/mol. Its IUPAC name is N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride.

Molecular Properties

Compound NameN-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride
PubChem CID160584812
Molecular FormulaC24H42Cl2N4
Molecular Weight460.55 g/mol
Exact Mass459.30
IUPAC NameN-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride
SMILESCN(C)CCCl.CN(C)CCN(C)Cc1ccccc1.Cl.[2H]C([2H])([2H])NCc1ccccc1
InChIInChI=1S/C12H20N2.C8H11N.C4H10ClN.ClH/c1-13(2)9-10-14(3)11-12-7-5-4-6-8-12;1-9-7-8-5-3-2-4-6-8;1-6(2)4-3-5;/h4-8H,9-11H2,1-3H3;2-6,9H,7H2,1H3;3-4H2,1-2H3;1H/i;1D3;;
InChIKeyRQCSOFWVESQMBR-LPGALAGZSA-N
XLogP4.29
TPSA21.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.55
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride?
The IUPAC name of N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride (CID 160584812) is N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride.
What is the SMILES notation for N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride?
The canonical SMILES for N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride is CN(C)CCCl.CN(C)CCN(C)Cc1ccccc1.Cl.[2H]C([2H])([2H])NCc1ccccc1.
What is the InChIKey of N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride?
The InChIKey is RQCSOFWVESQMBR-LPGALAGZSA-N. The full InChI is InChI=1S/C12H20N2.C8H11N.C4H10ClN.ClH/c1-13(2)9-10-14(3)11-12-7-5-4-6-8-12;1-9-7-8-5-3-2-4-6-8;1-6(2)4-3-5;/h4-8H,9-11H2,1-3H3;2-6,9H,7H2,1H3;3-4H2,1-2H3;1H/i;1D3;;.
What are the key properties of N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride?
N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride has a molecular weight of 460.55 g/mol, XLogP of 4.29, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1,1,1-trideuteriomethanamine;N'-benzyl-N,N,N'-trimethylethane-1,2-diamine;2-chloro-N,N-dimethylethanamine;hydrochloride is sourced from PubChem (CID 160584812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).