1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine

C14H16BrN3 — CID 113454201

IUPAC1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(NCc2cncc(Br)c2)c1
InChIInChI=1S/C14H16BrN3/c1-18(2)14-5-3-4-13(7-14)17-9-11-6-12(15)10-16-8-11/h3-8,10,17H,9H2,1-2H3
InChIKeyZCTOESLFTKHOCN-UHFFFAOYSA-N
MW306.21 g/mol
LogP3.52
Rot. Bonds4

About 1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine

1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine (PubChem CID 113454201) has the molecular formula C14H16BrN3 and a molecular weight of 306.21 g/mol. Its IUPAC name is 1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
PubChem CID113454201
Molecular FormulaC14H16BrN3
Molecular Weight306.21 g/mol
Exact Mass305.05
IUPAC Name1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
SMILESCN(C)c1cccc(NCc2cncc(Br)c2)c1
InChIInChI=1S/C14H16BrN3/c1-18(2)14-5-3-4-13(7-14)17-9-11-6-12(15)10-16-8-11/h3-8,10,17H,9H2,1-2H3
InChIKeyZCTOESLFTKHOCN-UHFFFAOYSA-N
XLogP3.52
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.21
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-N,3-N-dimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,3-diamine
CID 115376077
1-N-[[4-(dimethylamino)phenyl]methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 82538778
N-[(5-bromo-3-pyridinyl)methyl]-3,4-dimethylaniline
CID 104796669
1-N-[(4-bromo-3-methylphenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376211
4-bromo-N-[(5-bromo-3-pyridinyl)methyl]-3-methylaniline
CID 104796643
1-N-[(3-bromo-4-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115376523
N-[(5-bromo-3-pyridinyl)methyl]-3,4-dichloroaniline
CID 113454105
N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104796664
3-bromo-N-[(5-bromo-3-pyridinyl)methyl]-2-methylaniline
CID 104857012
1-N-(5-bromo-2-pyridinyl)-3-N,3-N-dimethylbenzene-1,3-diamine
CID 115379125
N-[(5-bromo-3-pyridinyl)methyl]-1-(3-methylphenyl)methanamine
CID 104796752
1-N-[(2-fluorophenyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine
CID 78913980

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The IUPAC name of 1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine (CID 113454201) is 1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine.
What is the SMILES notation for 1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The canonical SMILES for 1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine is CN(C)c1cccc(NCc2cncc(Br)c2)c1.
What is the InChIKey of 1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
The InChIKey is ZCTOESLFTKHOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3/c1-18(2)14-5-3-4-13(7-14)17-9-11-6-12(15)10-16-8-11/h3-8,10,17H,9H2,1-2H3.
What are the key properties of 1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine?
1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine has a molecular weight of 306.21 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-bromo-3-pyridinyl)methyl]-3-N,3-N-dimethylbenzene-1,3-diamine is sourced from PubChem (CID 113454201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).