N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine

C12H12BrClN2S — CID 54984415

IUPACN-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine
SMILESCN(Cc1cc(Br)cs1)c1ccc(CCl)cn1
InChIInChI=1S/C12H12BrClN2S/c1-16(7-11-4-10(13)8-17-11)12-3-2-9(5-14)6-15-12/h2-4,6,8H,5,7H2,1H3
InChIKeyOCZLLLZODGOUDA-UHFFFAOYSA-N
MW331.67 g/mol
LogP4.28
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine

N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine (PubChem CID 54984415) has the molecular formula C12H12BrClN2S and a molecular weight of 331.67 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine
PubChem CID54984415
Molecular FormulaC12H12BrClN2S
Molecular Weight331.67 g/mol
Exact Mass329.96
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine
SMILESCN(Cc1cc(Br)cs1)c1ccc(CCl)cn1
InChIInChI=1S/C12H12BrClN2S/c1-16(7-11-4-10(13)8-17-11)12-3-2-9(5-14)6-15-12/h2-4,6,8H,5,7H2,1H3
InChIKeyOCZLLLZODGOUDA-UHFFFAOYSA-N
XLogP4.28
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.67
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine (CID 54984415) is N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine is CN(Cc1cc(Br)cs1)c1ccc(CCl)cn1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine?
The InChIKey is OCZLLLZODGOUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN2S/c1-16(7-11-4-10(13)8-17-11)12-3-2-9(5-14)6-15-12/h2-4,6,8H,5,7H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine?
N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine has a molecular weight of 331.67 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-5-(chloromethyl)-N-methylpyridin-2-amine is sourced from PubChem (CID 54984415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).