N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide

C16H16BrCl2N3 — CID 13059659

IUPACN'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(Cl)cc(NCc2cccc(Br)c2)cc1Cl
InChIInChI=1S/C16H16BrCl2N3/c1-22(2)10-21-16-14(18)7-13(8-15(16)19)20-9-11-4-3-5-12(17)6-11/h3-8,10,20H,9H2,1-2H3/b21-10+
InChIKeyNUCVIRGZFUZQEA-UFFVCSGVSA-N
MW401.14 g/mol
LogP5.59
Rot. Bonds5

About N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide

N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide (PubChem CID 13059659) has the molecular formula C16H16BrCl2N3 and a molecular weight of 401.14 g/mol. Its IUPAC name is N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide.

Molecular Properties

Compound NameN'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide
PubChem CID13059659
Molecular FormulaC16H16BrCl2N3
Molecular Weight401.14 g/mol
Exact Mass398.99
IUPAC NameN'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide
SMILESCN(C)/C=N/c1c(Cl)cc(NCc2cccc(Br)c2)cc1Cl
InChIInChI=1S/C16H16BrCl2N3/c1-22(2)10-21-16-14(18)7-13(8-15(16)19)20-9-11-4-3-5-12(17)6-11/h3-8,10,20H,9H2,1-2H3/b21-10+
InChIKeyNUCVIRGZFUZQEA-UFFVCSGVSA-N
XLogP5.59
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.14
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide?
The IUPAC name of N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide (CID 13059659) is N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide.
What is the SMILES notation for N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide?
The canonical SMILES for N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide is CN(C)/C=N/c1c(Cl)cc(NCc2cccc(Br)c2)cc1Cl.
What is the InChIKey of N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide?
The InChIKey is NUCVIRGZFUZQEA-UFFVCSGVSA-N. The full InChI is InChI=1S/C16H16BrCl2N3/c1-22(2)10-21-16-14(18)7-13(8-15(16)19)20-9-11-4-3-5-12(17)6-11/h3-8,10,20H,9H2,1-2H3/b21-10+.
What are the key properties of N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide?
N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide has a molecular weight of 401.14 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(3-bromophenyl)methylamino]-2,6-dichlorophenyl]-N,N-dimethylmethanimidamide is sourced from PubChem (CID 13059659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).